Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_H EXA_OPT_321G.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- GAUCHE Hexadiene OPT -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.93491 -1.7342 -1.60117 C 3.28549 -0.82344 -0.70358 H 3.6083 -2.06857 -2.40176 H 1.94764 -2.21533 -1.60427 H 4.27275 -0.34231 -0.70049 C 2.34126 -0.35462 0.41902 H 2.8684 -0.55059 1.32931 H 2.24596 0.70235 0.28252 C 0.90789 -0.86104 0.66516 H 0.84341 -1.28713 1.64455 H 0.22223 -0.04341 0.58607 C 0.55416 -1.93099 -0.38444 C 1.37457 -2.26623 -1.37064 H -0.43269 -2.39384 -0.24996 H 1.12229 -3.02927 -2.11919 H 2.36142 -1.80339 -1.50512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 105.2087 estimate D2E/DX2 ! ! A8 A(2,6,8) 105.2087 estimate D2E/DX2 ! ! A9 A(2,6,9) 125.95 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 105.2087 estimate D2E/DX2 ! ! A12 A(8,6,9) 105.2087 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 122.6967 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -121.7167 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 0.49 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -57.3037 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 58.2829 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -179.5104 estimate D2E/DX2 ! ! D11 D(2,6,9,10) 120.49 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -119.51 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 0.49 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -1.7167 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 118.2833 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -121.7167 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -117.3033 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 2.6967 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 122.6967 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -3.45 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 176.5513 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -123.45 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 56.5513 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 116.55 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -63.4487 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934906 -1.734203 -1.601171 2 6 0 3.285486 -0.823444 -0.703582 3 1 0 3.608296 -2.068566 -2.401757 4 1 0 1.947643 -2.215331 -1.604267 5 1 0 4.272748 -0.342314 -0.700488 6 6 0 2.341262 -0.354617 0.419023 7 1 0 2.868399 -0.550592 1.329308 8 1 0 2.245965 0.702353 0.282518 9 6 0 0.907892 -0.861040 0.665164 10 1 0 0.843414 -1.287126 1.644548 11 1 0 0.222234 -0.043410 0.586071 12 6 0 0.554155 -1.930992 -0.384442 13 6 0 1.374569 -2.266231 -1.370641 14 1 0 -0.432692 -2.393840 -0.249960 15 1 0 1.122291 -3.029265 -2.119189 16 1 0 2.361418 -1.803386 -1.505122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 H 3.161181 2.093097 4.095429 3.496428 2.477024 8 H 3.155904 2.093097 4.091365 3.487382 2.483038 9 C 3.163459 2.743690 4.261021 2.839983 3.668288 10 H 3.887018 3.419419 4.962640 3.554671 4.260539 11 H 3.873164 3.413967 4.949120 3.534382 4.260427 12 C 2.680882 2.964571 3.662821 1.873668 4.056071 13 C 1.664587 2.485600 2.468158 0.620955 3.542598 14 H 3.688036 4.061621 4.589729 2.744451 5.152951 15 H 2.287161 3.398383 2.680114 1.268401 4.376963 16 H 0.585577 1.567371 1.558518 0.592231 2.536799 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.093097 2.093097 0.000000 10 H 2.148263 2.177710 2.789319 1.070000 0.000000 11 H 2.148263 2.794964 2.178025 1.070000 1.747303 12 C 2.514809 3.193457 3.200244 1.540000 2.148263 13 C 2.791355 3.530535 3.507814 2.517311 3.214364 14 H 3.507248 4.097420 4.128577 2.232508 2.538193 15 H 3.883575 4.591825 4.577752 3.535505 4.156746 16 H 2.408666 3.140146 3.080213 2.776850 3.534300 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.177662 1.325916 0.000000 14 H 2.579224 1.098263 2.130353 0.000000 15 H 4.128422 2.130336 1.098267 2.513117 0.000000 16 H 3.470837 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554875 0.228805 -0.012272 2 6 0 1.088965 -1.012556 -0.010133 3 1 0 2.628517 0.459843 -0.022484 4 1 0 0.898423 1.109250 -0.003997 5 1 0 1.745417 -1.893001 -0.018404 6 6 0 -0.416506 -1.336520 0.004160 7 1 0 -0.582217 -1.939109 -0.864360 8 1 0 -0.568021 -1.927998 0.882850 9 6 0 -1.562655 -0.307960 0.006932 10 1 0 -2.177010 -0.456208 -0.856485 11 1 0 -2.152834 -0.433977 0.890509 12 6 0 -0.975172 1.115338 -0.019310 13 6 0 0.328361 1.353522 0.026765 14 1 0 -1.723360 1.917088 -0.079255 15 1 0 0.747329 2.368562 0.008069 16 1 0 1.076549 0.551772 0.086706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596724 4.3429660 2.4285629 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 246.0995477907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.95D-04 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724726. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.038368175 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.9752 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18903 -11.18492 -11.16956 -11.16782 -11.10006 Alpha occ. eigenvalues -- -11.09471 -1.45678 -1.08174 -1.01868 -0.91388 Alpha occ. eigenvalues -- -0.86336 -0.70979 -0.67878 -0.65758 -0.64125 Alpha occ. eigenvalues -- -0.58929 -0.55503 -0.52312 -0.49759 -0.45663 Alpha occ. eigenvalues -- -0.43050 -0.31947 -0.28066 Alpha virt. eigenvalues -- 0.13472 0.24726 0.25562 0.29021 0.30412 Alpha virt. eigenvalues -- 0.31803 0.33736 0.36821 0.38196 0.41227 Alpha virt. eigenvalues -- 0.42707 0.43013 0.48400 0.56607 0.61943 Alpha virt. eigenvalues -- 0.64939 0.76138 0.82622 0.87548 0.91297 Alpha virt. eigenvalues -- 1.01765 1.03107 1.05387 1.06208 1.08456 Alpha virt. eigenvalues -- 1.10631 1.11255 1.13263 1.19403 1.22125 Alpha virt. eigenvalues -- 1.24937 1.31770 1.33052 1.34539 1.35634 Alpha virt. eigenvalues -- 1.37842 1.41286 1.42593 1.45227 1.47851 Alpha virt. eigenvalues -- 1.55273 1.61213 1.69523 1.81668 1.88806 Alpha virt. eigenvalues -- 1.96616 2.10795 2.21461 2.74676 2.86663 Alpha virt. eigenvalues -- 3.74646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.034941 0.707126 0.412303 -0.503490 -0.042117 -0.110565 2 C 0.707126 5.229799 -0.004869 0.039338 0.387500 0.305758 3 H 0.412303 -0.004869 0.413675 0.001027 -0.004081 0.002440 4 H -0.503490 0.039338 0.001027 1.760475 -0.002732 0.004904 5 H -0.042117 0.387500 -0.004081 -0.002732 0.477758 -0.045584 6 C -0.110565 0.305758 0.002440 0.004904 -0.045584 5.513775 7 H 0.000283 -0.053628 -0.000034 -0.000271 -0.002111 0.390828 8 H 0.005441 -0.053495 -0.000039 0.000748 0.000082 0.381790 9 C 0.019575 -0.036106 -0.000114 -0.020405 0.001910 0.205959 10 H -0.000506 0.002332 0.000001 0.000307 -0.000041 -0.043141 11 H -0.000039 0.002289 0.000002 0.000335 -0.000036 -0.044093 12 C 0.021132 -0.012848 0.000578 -0.183159 0.000081 -0.084947 13 C -0.881216 0.110773 0.030586 0.884191 -0.005546 0.046667 14 H -0.002636 0.000163 0.000008 0.008409 -0.000003 0.003184 15 H 0.103425 -0.001142 -0.003901 -0.196958 0.000083 -0.000842 16 H -0.028797 -0.390431 -0.093499 -0.614798 0.021498 -0.045891 7 8 9 10 11 12 1 C 0.000283 0.005441 0.019575 -0.000506 -0.000039 0.021132 2 C -0.053628 -0.053495 -0.036106 0.002332 0.002289 -0.012848 3 H -0.000034 -0.000039 -0.000114 0.000001 0.000002 0.000578 4 H -0.000271 0.000748 -0.020405 0.000307 0.000335 -0.183159 5 H -0.002111 0.000082 0.001910 -0.000041 -0.000036 0.000081 6 C 0.390828 0.381790 0.205959 -0.043141 -0.044093 -0.084947 7 H 0.503272 -0.022222 -0.052224 -0.006201 0.002511 0.004535 8 H -0.022222 0.507352 -0.049619 0.002253 -0.006662 0.004058 9 C -0.052224 -0.049619 5.506422 0.387049 0.390778 0.281738 10 H -0.006201 0.002253 0.387049 0.496152 -0.025987 -0.044191 11 H 0.002511 -0.006662 0.390778 -0.025987 0.491219 -0.044461 12 C 0.004535 0.004058 0.281738 -0.044191 -0.044461 5.183361 13 C 0.000101 -0.000960 -0.135948 0.002926 0.002402 0.645765 14 H -0.000055 -0.000077 -0.048876 0.000385 -0.000126 0.397756 15 H -0.000008 0.000013 0.004699 -0.000086 -0.000066 -0.001388 16 H 0.001385 -0.002782 0.028002 -0.000394 -0.001130 0.005047 13 14 15 16 1 C -0.881216 -0.002636 0.103425 -0.028797 2 C 0.110773 0.000163 -0.001142 -0.390431 3 H 0.030586 0.000008 -0.003901 -0.093499 4 H 0.884191 0.008409 -0.196958 -0.614798 5 H -0.005546 -0.000003 0.000083 0.021498 6 C 0.046667 0.003184 -0.000842 -0.045891 7 H 0.000101 -0.000055 -0.000008 0.001385 8 H -0.000960 -0.000077 0.000013 -0.002782 9 C -0.135948 -0.048876 0.004699 0.028002 10 H 0.002926 0.000385 -0.000086 -0.000394 11 H 0.002402 -0.000126 -0.000066 -0.001130 12 C 0.645765 0.397756 -0.001388 0.005047 13 C 6.594926 -0.037080 0.271502 -1.245959 14 H -0.037080 0.469400 -0.009791 -0.003193 15 H 0.271502 -0.009791 0.620120 0.080109 16 H -1.245959 -0.003193 0.080109 2.472408 Mulliken charges: 1 1 C -0.734860 2 C -0.232559 3 H 0.245918 4 H -0.177921 5 H 0.213338 6 C -0.480242 7 H 0.233839 8 H 0.234118 9 C -0.482840 10 H 0.229143 11 H 0.233063 12 C -0.173059 13 C -0.283131 14 H 0.222534 15 H 0.134233 16 H 0.818426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329485 2 C -0.019221 6 C -0.012285 9 C -0.020634 12 C 0.049475 13 C -0.326820 Electronic spatial extent (au): = 552.7134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4357 Y= -0.9347 Z= -0.0643 Tot= 1.0333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8615 YY= -38.8232 ZZ= -40.8728 XY= 0.4545 XZ= 0.0087 YZ= -0.1797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3243 YY= -0.6374 ZZ= -2.6870 XY= 0.4545 XZ= 0.0087 YZ= -0.1797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4543 YYY= -4.6153 ZZZ= 0.1657 XYY= 1.6305 XXY= 3.2908 XXZ= -0.4766 XZZ= -2.8051 YZZ= -2.6870 YYZ= -0.3499 XYZ= 0.1915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.0133 YYYY= -337.5121 ZZZZ= -54.3236 XXXY= 1.8477 XXXZ= -0.4001 YYYX= -4.8160 YYYZ= -1.1612 ZZZX= 0.1031 ZZZY= -0.2139 XXYY= -107.3018 XXZZ= -73.1697 YYZZ= -66.1535 XXYZ= -0.4264 YYXZ= 0.6861 ZZXY= 3.9027 N-N= 2.460995477907D+02 E-N=-1.031001551442D+03 KE= 2.358861474148D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 2.374708095 0.524679808 -0.307739528 2 6 0.030999169 -0.005488598 -0.009755422 3 1 -0.021943853 0.002928714 0.018506622 4 1 0.878996013 -0.172427379 -0.521397992 5 1 -0.010851058 -0.008285696 0.011688328 6 6 0.013947556 0.016446593 0.001111242 7 1 0.011523857 0.006790838 0.008493064 8 1 0.008187527 0.013778631 0.005081186 9 6 0.006925073 -0.031302747 -0.034373783 10 1 -0.004007072 -0.002784283 0.009200939 11 1 -0.008738385 0.005184844 0.000714502 12 6 0.008350396 0.003092057 -0.007147872 13 6 -1.933865446 -0.428131498 0.583031350 14 1 0.012663675 0.006886275 -0.009592221 15 1 -0.047301245 -0.014914734 0.004131681 16 1 -1.319594302 0.083547177 0.248047904 ------------------------------------------------------------------- Cartesian Forces: Max 2.374708095 RMS 0.523707087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 11.779850201 RMS 2.557056989 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.01477 Eigenvalues --- 0.02793 0.03069 0.03069 0.03069 0.03069 Eigenvalues --- 0.04356 0.05147 0.05410 0.08669 0.11167 Eigenvalues --- 0.12376 0.13958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.22000 Eigenvalues --- 0.22000 0.22324 0.28519 0.28519 0.28519 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- first point. Steepest descent instead of Quadratic search. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.029 Iteration 1 RMS(Cart)= 0.30144019 RMS(Int)= 0.01526536 Iteration 2 RMS(Cart)= 0.08189402 RMS(Int)= 0.00108666 Iteration 3 RMS(Cart)= 0.00183099 RMS(Int)= 0.00054755 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00054755 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.54970 0.00000 -0.00797 -0.00797 2.49765 R2 2.07542 -0.02784 0.00000 -0.00040 -0.00040 2.07502 R3 2.07542 -0.71315 0.00000 -0.01034 -0.01034 2.06507 R4 2.07542 -0.01335 0.00000 -0.00019 -0.00019 2.07522 R5 2.91018 2.47943 0.00000 0.03596 0.03596 2.94614 R6 2.02201 0.01166 0.00000 0.00017 0.00017 2.02218 R7 2.02201 0.01223 0.00000 0.00018 0.00018 2.02218 R8 2.91018 3.30943 0.00000 0.04799 0.04799 2.95817 R9 2.02201 0.00977 0.00000 0.00014 0.00014 2.02215 R10 2.02201 0.00951 0.00000 0.00014 0.00014 2.02214 R11 2.91018 0.43835 0.00000 0.00636 0.00636 2.91654 R12 2.50562 -2.57268 0.00000 -0.03731 -0.03731 2.46831 R13 2.07542 -0.01546 0.00000 -0.00022 -0.00022 2.07519 R14 2.07542 0.01841 0.00000 0.00027 0.00027 2.07569 R15 2.07542 -1.18089 0.00000 -0.01713 -0.01713 2.05829 A1 2.14180 -0.50309 0.00000 -0.00730 -0.00730 2.13450 A2 2.14183 1.02174 0.00000 0.01482 0.01482 2.15665 A3 1.99956 -0.51865 0.00000 -0.00752 -0.00752 1.99203 A4 2.14183 -3.24407 0.00000 -0.04705 -0.04705 2.09479 A5 2.14180 6.50434 0.00000 0.09433 0.09433 2.23612 A6 1.99956 -3.26027 0.00000 -0.04728 -0.04728 1.95227 A7 1.83624 -3.72900 0.00000 -0.05408 -0.05386 1.78237 A8 1.83624 -3.23964 0.00000 -0.04698 -0.04693 1.78931 A9 2.19824 11.77985 0.00000 0.17084 0.17154 2.36978 A10 1.91063 1.16330 0.00000 0.01687 0.01415 1.92478 A11 1.83624 -3.12125 0.00000 -0.04527 -0.04489 1.79135 A12 1.83624 -3.36134 0.00000 -0.04875 -0.04877 1.78747 A13 1.91063 -3.05828 0.00000 -0.04435 -0.04422 1.86641 A14 1.91063 -2.35127 0.00000 -0.03410 -0.03378 1.87686 A15 1.91063 10.07978 0.00000 0.14618 0.14697 2.05761 A16 1.91063 1.33305 0.00000 0.01933 0.01719 1.92782 A17 1.91063 -2.69703 0.00000 -0.03911 -0.03881 1.87182 A18 1.91063 -3.30624 0.00000 -0.04795 -0.04809 1.86254 A19 2.14180 3.05967 0.00000 0.04437 0.04437 2.18617 A20 1.99956 -1.52381 0.00000 -0.02210 -0.02210 1.97745 A21 2.14183 -1.53586 0.00000 -0.02227 -0.02228 2.11956 A22 2.14180 0.25228 0.00000 0.00366 0.00365 2.14545 A23 2.14183 -0.59957 0.00000 -0.00870 -0.00870 2.13313 A24 1.99956 0.34730 0.00000 0.00504 0.00503 2.00459 D1 0.00003 -0.08456 0.00000 -0.00123 -0.00122 -0.00119 D2 -3.14157 0.08671 0.00000 0.00126 0.00125 -3.14032 D3 -3.14159 -0.19171 0.00000 -0.00278 -0.00277 3.13882 D4 0.00000 -0.02044 0.00000 -0.00030 -0.00030 -0.00031 D5 2.14146 0.57318 0.00000 0.00831 0.00744 2.14890 D6 -2.12436 -1.12852 0.00000 -0.01637 -0.01571 -2.14007 D7 0.00855 -0.20131 0.00000 -0.00292 -0.00271 0.00584 D8 -1.00014 0.73161 0.00000 0.01061 0.00975 -0.99039 D9 1.01723 -0.97008 0.00000 -0.01407 -0.01341 1.00382 D10 -3.13305 -0.04288 0.00000 -0.00062 -0.00041 -3.13345 D11 2.10295 0.50997 0.00000 0.00740 0.00701 2.10996 D12 -2.08584 -1.17004 0.00000 -0.01697 -0.01665 -2.10249 D13 0.00855 -0.48662 0.00000 -0.00706 -0.00676 0.00180 D14 -0.02996 -0.00223 0.00000 -0.00003 -0.00008 -0.03004 D15 2.06443 -1.68224 0.00000 -0.02440 -0.02373 2.04070 D16 -2.12436 -0.99882 0.00000 -0.01449 -0.01384 -2.13820 D17 -2.04733 1.48970 0.00000 0.02160 0.02064 -2.02669 D18 0.04707 -0.19031 0.00000 -0.00276 -0.00302 0.04405 D19 2.14146 0.49311 0.00000 0.00715 0.00687 2.14833 D20 -0.06021 -0.64471 0.00000 -0.00935 -0.00908 -0.06929 D21 3.08140 -0.39819 0.00000 -0.00577 -0.00550 3.07590 D22 -2.15461 -1.42009 0.00000 -0.02059 -0.02005 -2.17466 D23 0.98701 -1.17356 0.00000 -0.01702 -0.01647 0.97054 D24 2.03418 0.62351 0.00000 0.00904 0.00822 2.04240 D25 -1.10739 0.87003 0.00000 0.01262 0.01180 -1.09559 D26 -3.14157 0.13888 0.00000 0.00201 0.00201 -3.13956 D27 0.00003 -0.26416 0.00000 -0.00383 -0.00384 -0.00381 D28 0.00000 -0.12760 0.00000 -0.00185 -0.00185 -0.00185 D29 -3.14159 -0.53065 0.00000 -0.00770 -0.00769 3.13391 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force 2.557057 0.000300 NO Maximum Displacement 1.268190 0.001800 NO RMS Displacement 0.378006 0.001200 NO Predicted change in Energy=-6.434665D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.418143 -1.582338 -1.687091 2 6 0 3.470505 -0.722702 -0.684511 3 1 0 4.263208 -1.738785 -2.370546 4 1 0 2.542874 -2.197236 -1.910685 5 1 0 4.382175 -0.135504 -0.511262 6 6 0 2.361768 -0.395391 0.361499 7 1 0 2.858424 -0.600190 1.286962 8 1 0 2.229427 0.659162 0.236985 9 6 0 0.901976 -0.887181 0.640103 10 1 0 0.891508 -1.285886 1.633071 11 1 0 0.256587 -0.036371 0.571904 12 6 0 0.313402 -1.966724 -0.292710 13 6 0 0.907463 -2.457086 -1.347567 14 1 0 -0.687426 -2.302986 0.009270 15 1 0 0.451194 -3.224973 -1.986838 16 1 0 1.896760 -2.127812 -1.662572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321697 0.000000 3 H 1.098053 2.122149 0.000000 4 H 1.092790 2.130318 1.838803 0.000000 5 H 2.098871 1.098161 2.457967 3.097120 0.000000 6 C 2.592585 1.559028 3.589464 2.905558 2.216145 7 H 3.181649 2.067935 4.080095 3.588185 2.402365 8 H 3.184248 2.073397 4.084805 3.587443 2.413647 9 C 3.497167 2.894650 4.592071 3.303833 3.741984 10 H 4.182732 3.512775 5.253801 4.014445 4.255149 11 H 4.181927 3.518366 5.254450 4.007455 4.266562 12 C 3.425123 3.415904 4.468817 2.764331 4.467219 13 C 2.680294 3.164951 3.580986 1.749055 4.261780 14 H 4.500297 4.501891 5.521832 3.759289 5.538031 15 H 3.404539 4.132028 4.109433 2.331774 5.212941 16 H 1.616400 2.325427 2.500529 0.695588 3.387047 6 7 8 9 10 6 C 0.000000 7 H 1.070089 0.000000 8 H 1.070094 1.756149 0.000000 9 C 1.565398 2.080500 2.077452 0.000000 10 H 2.138116 2.111571 2.742681 1.070075 0.000000 11 H 2.145915 2.756585 2.118498 1.070073 1.757978 12 C 2.663246 3.292403 3.293479 1.543364 2.122823 13 C 3.047375 3.767632 3.737565 2.532876 3.202525 14 H 3.613941 4.135827 4.163437 2.220057 2.482791 15 H 4.143852 4.837562 4.816015 3.545320 4.130094 16 H 2.704511 3.458059 3.389131 2.798405 3.546918 11 12 13 14 15 11 H 0.000000 12 C 2.115904 0.000000 13 C 3.157193 1.306172 0.000000 14 H 2.518980 1.098144 2.099625 0.000000 15 H 4.092947 2.114769 1.098408 2.476078 0.000000 16 H 3.472345 2.099880 1.089201 3.082817 1.843522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686280 0.975797 -0.019252 2 6 0 1.659470 -0.345529 -0.003016 3 1 0 2.626151 1.543491 -0.028529 4 1 0 0.788167 1.598322 -0.026080 5 1 0 2.598943 -0.914154 0.000480 6 6 0 0.413692 -1.282778 0.009982 7 1 0 0.576788 -1.885421 -0.859106 8 1 0 0.567935 -1.861365 0.896856 9 6 0 -1.139140 -1.084951 0.003054 10 1 0 -1.512806 -1.581698 -0.867966 11 1 0 -1.526401 -1.542403 0.889520 12 6 0 -1.682878 0.359185 -0.025099 13 6 0 -0.952887 1.440924 0.030037 14 1 0 -2.777654 0.409840 -0.094540 15 1 0 -1.381405 2.452077 0.008997 16 1 0 0.133071 1.405416 0.106133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9374365 3.1144020 1.9564548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4703244169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957824 0.002537 0.001753 -0.287337 Ang= 33.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723697. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.495127119 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.068895499 0.004387773 -0.027377161 2 6 -0.022522292 -0.017539864 -0.008097994 3 1 -0.005860222 0.007629707 0.012274707 4 1 0.235280037 0.010769130 -0.064331720 5 1 -0.014908896 -0.008141750 -0.001621007 6 6 0.014681781 0.008750680 0.000597056 7 1 0.009277585 0.010698049 0.011048161 8 1 0.008438669 0.014025018 0.008080161 9 6 0.001644836 -0.034273340 -0.041898323 10 1 -0.004690086 0.000238617 0.009849481 11 1 -0.006706738 0.007196905 0.005355060 12 6 -0.013221644 0.008072836 0.022008813 13 6 -0.043379723 -0.022054438 -0.014560721 14 1 0.012606133 0.002594116 -0.004331178 15 1 0.000999189 0.009406551 0.011117816 16 1 -0.240534129 -0.001759988 0.081886848 ------------------------------------------------------------------- Cartesian Forces: Max 0.240534129 RMS 0.053800249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.068443629 RMS 0.245248022 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D+00 DEPred=-6.43D+00 R= 2.26D-01 Trust test= 2.26D-01 RLast= 3.06D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01465 0.01472 Eigenvalues --- 0.02015 0.03069 0.03069 0.03069 0.03071 Eigenvalues --- 0.03563 0.05036 0.05324 0.09913 0.12573 Eigenvalues --- 0.13231 0.14658 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.22000 0.22057 Eigenvalues --- 0.22351 0.28194 0.28519 0.28519 0.33798 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.58911 Eigenvalues --- 0.60480 62.40653 RFO step: Lambda=-1.01776892D-01 EMin= 2.36823924D-03 Quartic linear search produced a step of -0.41091. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.18273037 RMS(Int)= 0.00619889 Iteration 2 RMS(Cart)= 0.00964545 RMS(Int)= 0.00021731 Iteration 3 RMS(Cart)= 0.00002710 RMS(Int)= 0.00021667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49765 0.03362 0.00328 0.03980 0.04307 2.54072 R2 2.07502 -0.01324 0.00017 -0.00789 -0.00773 2.06729 R3 2.06507 -0.18134 0.00425 -0.08471 -0.08046 1.98461 R4 2.07522 -0.01699 0.00008 -0.01171 -0.01163 2.06360 R5 2.94614 0.24596 -0.01478 0.00934 -0.00544 2.94070 R6 2.02218 0.01181 -0.00007 0.00741 0.00734 2.02952 R7 2.02218 0.01184 -0.00007 0.00739 0.00732 2.02950 R8 2.95817 0.29546 -0.01972 -0.01537 -0.03509 2.92308 R9 2.02215 0.00910 -0.00006 0.00565 0.00560 2.02774 R10 2.02214 0.00943 -0.00006 0.00590 0.00584 2.02799 R11 2.91654 0.05265 -0.00261 0.00942 0.00681 2.92334 R12 2.46831 -0.18661 0.01533 0.02658 0.04192 2.51022 R13 2.07519 -0.01347 0.00009 -0.00894 -0.00885 2.06634 R14 2.07569 -0.01346 -0.00011 -0.01132 -0.01143 2.06426 R15 2.05829 -0.24269 0.00704 -0.09738 -0.09035 1.96794 A1 2.13450 -0.12108 0.00300 -0.09200 -0.08931 2.04519 A2 2.15665 0.22501 -0.00609 0.16065 0.15425 2.31090 A3 1.99203 -0.10397 0.00309 -0.06872 -0.06594 1.92610 A4 2.09479 -0.36822 0.01933 -0.06183 -0.04250 2.05229 A5 2.23612 0.73962 -0.03876 0.12574 0.08698 2.32311 A6 1.95227 -0.37142 0.01943 -0.06391 -0.04448 1.90779 A7 1.78237 -0.33612 0.02213 0.01420 0.03656 1.81894 A8 1.78931 -0.29225 0.01928 0.01060 0.02907 1.81838 A9 2.36978 1.06844 -0.07049 -0.05894 -0.12977 2.24001 A10 1.92478 0.07735 -0.00581 0.01471 0.00848 1.93326 A11 1.79135 -0.27356 0.01845 0.01921 0.03764 1.82899 A12 1.78747 -0.30569 0.02004 0.01062 0.02977 1.81724 A13 1.86641 -0.28019 0.01817 0.00661 0.02470 1.89111 A14 1.87686 -0.21339 0.01388 0.00180 0.01538 1.89224 A15 2.05761 0.92709 -0.06039 -0.04177 -0.10255 1.95506 A16 1.92782 0.10253 -0.00706 0.01651 0.00934 1.93717 A17 1.87182 -0.24094 0.01595 0.01029 0.02590 1.89772 A18 1.86254 -0.30416 0.01976 0.00938 0.02855 1.89109 A19 2.18617 0.29247 -0.01823 0.00265 -0.01559 2.17058 A20 1.97745 -0.14463 0.00908 0.00002 0.00910 1.98656 A21 2.11956 -0.14791 0.00915 -0.00267 0.00649 2.12605 A22 2.14545 0.02900 -0.00150 0.00644 0.00491 2.15036 A23 2.13313 -0.06993 0.00357 -0.01638 -0.01285 2.12029 A24 2.00459 0.04072 -0.00207 0.00985 0.00774 2.01233 D1 -0.00119 -0.00855 0.00050 -0.00166 -0.00116 -0.00235 D2 -3.14032 0.00808 -0.00051 -0.00002 -0.00054 -3.14086 D3 3.13882 -0.03983 0.00114 -0.05397 -0.05282 3.08600 D4 -0.00031 -0.02319 0.00012 -0.05233 -0.05220 -0.05251 D5 2.14890 0.02872 -0.00306 -0.03846 -0.04150 2.10740 D6 -2.14007 -0.10041 0.00646 -0.01421 -0.00784 -2.14791 D7 0.00584 -0.02850 0.00111 -0.03641 -0.03521 -0.02938 D8 -0.99039 0.04438 -0.00401 -0.03691 -0.04090 -1.03129 D9 1.00382 -0.08475 0.00551 -0.01266 -0.00724 0.99658 D10 -3.13345 -0.01284 0.00017 -0.03486 -0.03462 3.11511 D11 2.10996 0.03622 -0.00288 -0.01676 -0.01975 2.09020 D12 -2.10249 -0.10215 0.00684 0.00698 0.01347 -2.08902 D13 0.00180 -0.04454 0.00278 -0.00758 -0.00495 -0.00315 D14 -0.03004 -0.00441 0.00003 -0.01273 -0.01242 -0.04246 D15 2.04070 -0.14277 0.00975 0.01101 0.02081 2.06151 D16 -2.13820 -0.08516 0.00569 -0.00355 0.00238 -2.13582 D17 -2.02669 0.11172 -0.00848 -0.03890 -0.04728 -2.07397 D18 0.04405 -0.02665 0.00124 -0.01516 -0.01406 0.02999 D19 2.14833 0.03096 -0.00282 -0.02972 -0.03248 2.11585 D20 -0.06929 -0.06082 0.00373 -0.01119 -0.00750 -0.07680 D21 3.07590 -0.03723 0.00226 -0.01076 -0.00855 3.06736 D22 -2.17466 -0.12432 0.00824 0.00004 0.00837 -2.16629 D23 0.97054 -0.10073 0.00677 0.00048 0.00733 0.97787 D24 2.04240 0.03564 -0.00338 -0.02925 -0.03266 2.00973 D25 -1.09559 0.05923 -0.00485 -0.02882 -0.03370 -1.12930 D26 -3.13956 0.01277 -0.00083 -0.00078 -0.00161 -3.14117 D27 -0.00381 -0.03335 0.00158 -0.02044 -0.01886 -0.02267 D28 -0.00185 -0.01252 0.00076 -0.00124 -0.00049 -0.00234 D29 3.13391 -0.05864 0.00316 -0.02090 -0.01774 3.11616 Item Value Threshold Converged? Maximum Force 1.068444 0.000450 NO RMS Force 0.245248 0.000300 NO Maximum Displacement 0.647134 0.001800 NO RMS Displacement 0.186264 0.001200 NO Predicted change in Energy=-6.476167D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.193126 -1.731145 -1.694076 2 6 0 3.293897 -0.819618 -0.710908 3 1 0 4.052647 -1.843439 -2.361438 4 1 0 2.441995 -2.420315 -1.946644 5 1 0 4.224752 -0.253081 -0.640011 6 6 0 2.326692 -0.363712 0.419697 7 1 0 2.868087 -0.561885 1.325809 8 1 0 2.219251 0.693425 0.263749 9 6 0 0.886768 -0.851297 0.705276 10 1 0 0.863006 -1.275975 1.690411 11 1 0 0.223556 -0.010705 0.632907 12 6 0 0.425829 -1.924137 -0.309441 13 6 0 1.138073 -2.318601 -1.359026 14 1 0 -0.560434 -2.343116 -0.091731 15 1 0 0.793642 -3.078264 -2.064380 16 1 0 2.067101 -1.900139 -1.574182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344491 0.000000 3 H 1.093964 2.085224 0.000000 4 H 1.050211 2.194313 1.760409 0.000000 5 H 2.088056 1.092008 2.349929 3.095548 0.000000 6 C 2.662446 1.556150 3.592105 3.137273 2.176661 7 H 3.254616 2.096654 4.079381 3.787382 2.408392 8 H 3.264973 2.096215 4.085171 3.825026 2.394721 9 C 3.442428 2.793001 4.517950 3.451554 3.648260 10 H 4.134173 3.447292 5.187803 4.126849 4.216457 11 H 4.146458 3.447778 5.194897 4.169146 4.205786 12 C 3.100386 3.099508 4.167854 2.644154 4.163355 13 C 2.163471 2.704549 3.118549 1.433824 3.782981 14 H 4.126891 4.190501 5.165439 3.530048 5.250416 15 H 2.776577 3.631067 3.497735 1.778715 4.667226 16 H 1.144931 1.848728 2.136675 0.741523 2.870703 6 7 8 9 10 6 C 0.000000 7 H 1.073974 0.000000 8 H 1.073965 1.767700 0.000000 9 C 1.546828 2.096294 2.087252 0.000000 10 H 2.142268 2.159446 2.784474 1.073036 0.000000 11 H 2.143188 2.788809 2.148226 1.073164 1.768649 12 C 2.565122 3.239506 3.224366 1.546965 2.147241 13 C 2.897976 3.645181 3.588125 2.545089 3.234470 14 H 3.537669 4.115454 4.132021 2.226014 2.518134 15 H 3.986186 4.704133 4.655984 3.555145 4.165514 16 H 2.530524 3.292788 3.182407 2.772938 3.535108 11 12 13 14 15 11 H 0.000000 12 C 2.142466 0.000000 13 C 3.182849 1.328353 0.000000 14 H 2.565129 1.093461 2.119331 0.000000 15 H 4.124352 2.132395 1.092358 2.503060 0.000000 16 H 3.440910 2.072177 1.041391 3.049234 1.802767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751891 0.503807 -0.041778 2 6 0 1.305636 -0.763612 0.004711 3 1 0 2.835632 0.652693 -0.032034 4 1 0 1.257184 1.426088 -0.128996 5 1 0 2.050689 -1.560861 0.046797 6 6 0 -0.118919 -1.389893 0.009100 7 1 0 -0.132546 -2.020394 -0.860211 8 1 0 -0.144830 -1.978614 0.906952 9 6 0 -1.485622 -0.665638 -0.006826 10 1 0 -2.017707 -0.967503 -0.888398 11 1 0 -2.024568 -0.939031 0.880008 12 6 0 -1.326389 0.873002 -0.025111 13 6 0 -0.162192 1.507363 0.057064 14 1 0 -2.272796 1.413949 -0.110826 15 1 0 -0.071706 2.595871 0.042707 16 1 0 0.734224 0.987629 0.161043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9204980 3.6957314 2.1699765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5360422403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984068 -0.001837 -0.000932 0.177781 Ang= -20.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724131. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.328597802 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.9965 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.279487626 0.040242041 -0.050184909 2 6 -0.013812247 -0.020423816 -0.007800802 3 1 0.006837713 0.013850487 0.008326119 4 1 0.172971502 -0.086486697 -0.083858623 5 1 -0.010670949 -0.007466476 -0.005155050 6 6 0.007555721 0.001091524 -0.006569706 7 1 0.010732590 0.009393569 0.005394382 8 1 0.010956874 0.010146167 0.005135934 9 6 0.004535244 -0.030703585 -0.044042930 10 1 -0.005680418 -0.000636867 0.006778898 11 1 -0.007177857 0.003623355 0.005050219 12 6 -0.020126697 -0.014599051 0.001562090 13 6 -0.219345819 0.000981976 0.077204831 14 1 0.008716101 0.000143248 0.002145997 15 1 -0.002280276 0.002589801 0.005821048 16 1 -0.222699110 0.078254323 0.080192501 ------------------------------------------------------------------- Cartesian Forces: Max 0.279487626 RMS 0.071949250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.606482310 RMS 0.348970363 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.67D-01 DEPred=-6.48D-01 R=-2.57D-01 Trust test=-2.57D-01 RLast= 3.49D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00237 0.00238 0.01421 0.01464 Eigenvalues --- 0.02574 0.02863 0.03069 0.03071 0.03084 Eigenvalues --- 0.04137 0.05208 0.05456 0.08900 0.09104 Eigenvalues --- 0.11493 0.13223 0.14535 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16604 0.18831 0.22154 Eigenvalues --- 0.25504 0.28199 0.28415 0.28807 0.33739 Eigenvalues --- 0.33872 0.33875 0.33875 0.33875 0.37201 Eigenvalues --- 0.37230 0.37230 0.37230 0.52023 0.58446 Eigenvalues --- 0.73090 9.60915 RFO step: Lambda=-1.11909583D+00 EMin= 1.55243065D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.16936301 RMS(Int)= 0.00492469 Iteration 2 RMS(Cart)= 0.00975073 RMS(Int)= 0.00012848 Iteration 3 RMS(Cart)= 0.00003644 RMS(Int)= 0.00012809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54072 0.07947 0.00000 -0.01344 -0.01344 2.52728 R2 2.06729 -0.00113 0.00000 -0.00316 -0.00316 2.06413 R3 1.98461 -0.04679 0.00000 -0.04050 -0.04050 1.94412 R4 2.06360 -0.01330 0.00000 -0.00145 -0.00145 2.06214 R5 2.94070 0.38867 0.00000 0.00547 0.00547 2.94617 R6 2.02952 0.00823 0.00000 0.00118 0.00118 2.03069 R7 2.02950 0.00815 0.00000 0.00121 0.00121 2.03071 R8 2.92308 0.44436 0.00000 0.01453 0.01453 2.93762 R9 2.02774 0.00660 0.00000 0.00086 0.00086 2.02861 R10 2.02799 0.00693 0.00000 0.00087 0.00087 2.02886 R11 2.92334 -0.02042 0.00000 0.02174 0.02174 2.94509 R12 2.51022 -0.39151 0.00000 0.00339 0.00339 2.51361 R13 2.06634 -0.00749 0.00000 -0.00182 -0.00182 2.06453 R14 2.06426 -0.00484 0.00000 -0.00199 -0.00199 2.06227 R15 1.96794 -0.18379 0.00000 -0.03234 -0.03234 1.93560 A1 2.04519 -0.14871 0.00000 -0.00688 -0.00688 2.03831 A2 2.31090 0.25968 0.00000 0.01687 0.01687 2.32778 A3 1.92610 -0.11284 0.00000 -0.00996 -0.00996 1.91614 A4 2.05229 -0.52590 0.00000 -0.01563 -0.01564 2.03665 A5 2.32311 1.04332 0.00000 0.03428 0.03428 2.35739 A6 1.90779 -0.51751 0.00000 -0.01864 -0.01864 1.88915 A7 1.81894 -0.54942 0.00000 -0.00638 -0.00636 1.81258 A8 1.81838 -0.39517 0.00000 -0.02208 -0.02199 1.79638 A9 2.24001 1.60648 0.00000 0.04868 0.04877 2.28878 A10 1.93326 0.14328 0.00000 0.00796 0.00775 1.94101 A11 1.82899 -0.38959 0.00000 -0.01895 -0.01904 1.80995 A12 1.81724 -0.46714 0.00000 -0.00992 -0.00977 1.80747 A13 1.89111 -0.41215 0.00000 -0.01411 -0.01388 1.87723 A14 1.89224 -0.23940 0.00000 -0.02808 -0.02818 1.86406 A15 1.95506 1.23910 0.00000 0.07461 0.07486 2.02991 A16 1.93717 0.15140 0.00000 0.01216 0.01163 1.94880 A17 1.89772 -0.27394 0.00000 -0.03099 -0.03101 1.86672 A18 1.89109 -0.44837 0.00000 -0.01253 -0.01234 1.87875 A19 2.17058 0.22407 0.00000 0.05895 0.05894 2.22952 A20 1.98656 -0.11309 0.00000 -0.02870 -0.02870 1.95785 A21 2.12605 -0.11111 0.00000 -0.03024 -0.03024 2.09580 A22 2.15036 0.07758 0.00000 -0.00703 -0.00704 2.14332 A23 2.12029 -0.16659 0.00000 0.01208 0.01207 2.13236 A24 2.01233 0.08732 0.00000 -0.00497 -0.00497 2.00736 D1 -0.00235 -0.02780 0.00000 0.00349 0.00348 0.00113 D2 -3.14086 0.01992 0.00000 -0.00171 -0.00171 3.14062 D3 3.08600 -0.08321 0.00000 0.00398 0.00398 3.08998 D4 -0.05251 -0.03550 0.00000 -0.00121 -0.00121 -0.05372 D5 2.10740 0.02196 0.00000 0.00936 0.00938 2.11678 D6 -2.14791 -0.20311 0.00000 0.00661 0.00672 -2.14119 D7 -0.02938 -0.07727 0.00000 0.00583 0.00570 -0.02368 D8 -1.03129 0.06704 0.00000 0.00448 0.00451 -1.02679 D9 0.99658 -0.15803 0.00000 0.00174 0.00185 0.99842 D10 3.11511 -0.03220 0.00000 0.00096 0.00082 3.11593 D11 2.09020 0.01100 0.00000 0.01414 0.01405 2.10425 D12 -2.08902 -0.18605 0.00000 0.00422 0.00436 -2.08465 D13 -0.00315 -0.14064 0.00000 0.01597 0.01576 0.01261 D14 -0.04246 -0.03145 0.00000 0.00520 0.00524 -0.03722 D15 2.06151 -0.22850 0.00000 -0.00472 -0.00444 2.05706 D16 -2.13582 -0.18309 0.00000 0.00703 0.00696 -2.12886 D17 -2.07397 0.16557 0.00000 0.00830 0.00824 -2.06573 D18 0.02999 -0.03148 0.00000 -0.00161 -0.00144 0.02855 D19 2.11585 0.01394 0.00000 0.01014 0.00996 2.12581 D20 -0.07680 -0.14933 0.00000 0.01110 0.01085 -0.06595 D21 3.06736 -0.08931 0.00000 0.00571 0.00544 3.07279 D22 -2.16629 -0.22555 0.00000 0.00275 0.00304 -2.16325 D23 0.97787 -0.16552 0.00000 -0.00265 -0.00237 0.97549 D24 2.00973 0.01774 0.00000 0.01368 0.01366 2.02340 D25 -1.12930 0.07777 0.00000 0.00828 0.00826 -1.12104 D26 -3.14117 0.03271 0.00000 -0.00298 -0.00297 3.13905 D27 -0.02267 -0.05937 0.00000 0.00083 0.00084 -0.02183 D28 -0.00234 -0.03186 0.00000 0.00285 0.00284 0.00050 D29 3.11616 -0.12394 0.00000 0.00666 0.00665 3.12281 Item Value Threshold Converged? Maximum Force 1.606482 0.000450 NO RMS Force 0.348970 0.000300 NO Maximum Displacement 0.624203 0.001800 NO RMS Displacement 0.175535 0.001200 NO Predicted change in Energy=-1.131652D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.378082 -1.631930 -1.718169 2 6 0 3.376466 -0.770679 -0.695024 3 1 0 4.284887 -1.672860 -2.325730 4 1 0 2.699441 -2.326365 -2.058165 5 1 0 4.281561 -0.178192 -0.551621 6 6 0 2.351413 -0.370890 0.409536 7 1 0 2.866719 -0.584134 1.328092 8 1 0 2.240507 0.687839 0.262682 9 6 0 0.899430 -0.855312 0.680852 10 1 0 0.877947 -1.277416 1.667641 11 1 0 0.265116 0.007577 0.605098 12 6 0 0.340338 -1.939234 -0.289388 13 6 0 0.931298 -2.451716 -1.365219 14 1 0 -0.655756 -2.279850 0.002731 15 1 0 0.463328 -3.214379 -1.989956 16 1 0 1.857209 -2.144462 -1.677347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337378 0.000000 3 H 1.092292 2.073249 0.000000 4 H 1.028782 2.176391 1.735598 0.000000 5 H 2.071343 1.091239 2.319807 3.063891 0.000000 6 C 2.677947 1.559044 3.593762 3.167737 2.164816 7 H 3.261759 2.094670 4.067793 3.811836 2.387444 8 H 3.255637 2.082036 4.056139 3.831759 2.361991 9 C 3.535838 2.834767 4.601004 3.592527 3.662826 10 H 4.223750 3.475855 5.264088 4.277823 4.209276 11 H 4.216172 3.460707 5.250922 4.297231 4.183819 12 C 3.371015 3.278435 4.447147 2.973855 4.324729 13 C 2.604491 3.042021 3.574319 1.903212 4.129784 14 H 4.433187 4.361568 5.495464 3.937868 5.394569 15 H 3.327732 4.016826 4.134409 2.406952 5.085877 16 H 1.605432 2.271647 2.556644 0.942054 3.318277 6 7 8 9 10 6 C 0.000000 7 H 1.074597 0.000000 8 H 1.074603 1.773458 0.000000 9 C 1.554520 2.088704 2.086784 0.000000 10 H 2.139093 2.133342 2.773573 1.073493 0.000000 11 H 2.129346 2.764268 2.117115 1.073625 1.776448 12 C 2.644357 3.291678 3.288911 1.558472 2.134711 13 C 3.081610 3.806264 3.771060 2.595366 3.252702 14 H 3.585065 4.127938 4.154888 2.215347 2.475691 15 H 4.172272 4.868667 4.843557 3.590069 4.159537 16 H 2.782963 3.533611 3.454354 2.853130 3.591611 11 12 13 14 15 11 H 0.000000 12 C 2.143790 0.000000 13 C 3.220880 1.330145 0.000000 14 H 2.538341 1.092500 2.102277 0.000000 15 H 4.141811 2.129097 1.091305 2.469108 0.000000 16 H 3.517896 2.066264 1.024275 3.025886 1.784755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750640 0.867622 -0.022284 2 6 0 1.537390 -0.452418 0.002239 3 1 0 2.791617 1.198353 -0.013055 4 1 0 1.126759 1.682952 -0.088629 5 1 0 2.421576 -1.091335 0.030579 6 6 0 0.274511 -1.366613 0.002937 7 1 0 0.396696 -1.974851 -0.874489 8 1 0 0.398459 -1.947067 0.898751 9 6 0 -1.240397 -1.017927 0.001244 10 1 0 -1.672087 -1.454025 -0.879579 11 1 0 -1.656804 -1.439069 0.896741 12 6 0 -1.600085 0.498331 -0.019283 13 6 0 -0.766635 1.533625 0.033749 14 1 0 -2.677444 0.665679 -0.088909 15 1 0 -1.108655 2.569709 0.011405 16 1 0 0.247327 1.413936 0.115567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7097972 3.2597847 1.9750679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2619478366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991274 0.001371 0.000941 -0.131808 Ang= 15.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723559. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554005259 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.108231832 0.038554015 -0.005116503 2 6 -0.019841659 -0.019355607 -0.010011361 3 1 -0.001805960 0.006633499 0.007766251 4 1 0.064375727 -0.009601844 -0.024539034 5 1 -0.008920353 -0.006219902 -0.003783531 6 6 0.008397032 -0.002473810 -0.008940341 7 1 0.010181205 0.010762740 0.005617118 8 1 0.010081113 0.009846751 0.007687316 9 6 0.004078491 -0.034580678 -0.045971778 10 1 -0.006272645 0.001687883 0.007217407 11 1 -0.008570528 0.001968877 0.006182793 12 6 -0.006109905 -0.002059754 0.002546690 13 6 -0.078953024 -0.008759404 0.027246110 14 1 0.009168542 0.001344600 -0.003146284 15 1 -0.002280057 0.006278412 0.009832053 16 1 -0.081759812 0.005974222 0.027413096 ------------------------------------------------------------------- Cartesian Forces: Max 0.108231832 RMS 0.028204841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.605288356 RMS 0.137143922 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -5.89D-02 DEPred=-1.13D-01 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 2.5227D-01 1.0760D+00 Trust test= 5.20D-01 RLast= 3.59D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00237 0.00239 0.01381 0.01458 Eigenvalues --- 0.02329 0.02805 0.03069 0.03071 0.03088 Eigenvalues --- 0.03731 0.05158 0.05433 0.07684 0.09629 Eigenvalues --- 0.11887 0.13570 0.14756 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16694 0.18747 0.22223 Eigenvalues --- 0.25379 0.28146 0.28379 0.28876 0.33665 Eigenvalues --- 0.33862 0.33874 0.33875 0.33875 0.37195 Eigenvalues --- 0.37230 0.37230 0.37230 0.55377 0.58058 Eigenvalues --- 1.03528 27.80661 RFO step: Lambda=-2.00013041D-01 EMin= 1.13744645D-03 Quartic linear search produced a step of 0.47605. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.16603495 RMS(Int)= 0.00863230 Iteration 2 RMS(Cart)= 0.02233668 RMS(Int)= 0.00034107 Iteration 3 RMS(Cart)= 0.00028717 RMS(Int)= 0.00031207 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00031207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52728 -0.00596 0.01411 -0.04631 -0.03220 2.49507 R2 2.06413 -0.00607 -0.00518 -0.00060 -0.00579 2.05835 R3 1.94412 -0.02787 -0.05758 0.06210 0.00452 1.94864 R4 2.06214 -0.01127 -0.00623 -0.00153 -0.00776 2.05439 R5 2.94617 0.11610 0.00001 -0.03695 -0.03693 2.90923 R6 2.03069 0.00755 0.00405 0.00087 0.00493 2.03562 R7 2.03071 0.00761 0.00406 0.00097 0.00503 2.03573 R8 2.93762 0.17368 -0.00979 0.01851 0.00873 2.94634 R9 2.02861 0.00610 0.00307 0.00097 0.00404 2.03265 R10 2.02886 0.00621 0.00320 0.00083 0.00403 2.03289 R11 2.94509 0.01567 0.01359 0.00636 0.01995 2.96503 R12 2.51361 -0.12592 0.02157 -0.01331 0.00826 2.52187 R13 2.06453 -0.00962 -0.00508 -0.00300 -0.00808 2.05644 R14 2.06227 -0.00904 -0.00639 -0.00213 -0.00852 2.05375 R15 1.93560 -0.08047 -0.05841 0.05452 -0.00388 1.93172 A1 2.03831 -0.05103 -0.04579 0.03547 -0.01045 2.02786 A2 2.32778 0.08443 0.08146 -0.07763 0.00370 2.33148 A3 1.91614 -0.03376 -0.03613 0.04269 0.00643 1.92257 A4 2.03665 -0.19353 -0.02768 0.02492 -0.00279 2.03386 A5 2.35739 0.38290 0.05773 -0.05686 0.00084 2.35823 A6 1.88915 -0.18936 -0.03005 0.03192 0.00185 1.89099 A7 1.81258 -0.19523 0.01438 0.00039 0.01493 1.82751 A8 1.79638 -0.16239 0.00337 -0.02609 -0.02304 1.77334 A9 2.28878 0.60529 -0.03856 0.02797 -0.01071 2.27806 A10 1.94101 0.04511 0.00773 -0.00893 -0.00147 1.93954 A11 1.80995 -0.15148 0.00885 -0.00431 0.00466 1.81460 A12 1.80747 -0.16288 0.00952 0.00655 0.01547 1.82294 A13 1.87723 -0.16047 0.00515 -0.00982 -0.00402 1.87321 A14 1.86406 -0.12612 -0.00609 -0.03970 -0.04595 1.81810 A15 2.02991 0.55482 -0.01318 0.11704 0.10412 2.13403 A16 1.94880 0.05923 0.00998 0.00401 0.01315 1.96195 A17 1.86672 -0.14528 -0.00243 -0.05285 -0.05574 1.81098 A18 1.87875 -0.17671 0.00772 -0.01808 -0.01006 1.86869 A19 2.22952 0.17962 0.02064 0.09456 0.11515 2.34467 A20 1.95785 -0.08832 -0.00933 -0.04523 -0.05462 1.90324 A21 2.09580 -0.09127 -0.01131 -0.04936 -0.06072 2.03509 A22 2.14332 0.00297 -0.00101 -0.03833 -0.03943 2.10389 A23 2.13236 -0.02215 -0.00037 0.05706 0.05662 2.18898 A24 2.00736 0.01889 0.00132 -0.01828 -0.01705 1.99031 D1 0.00113 -0.00586 0.00110 0.00469 0.00578 0.00690 D2 3.14062 0.00328 -0.00107 -0.00815 -0.00920 3.13141 D3 3.08998 -0.01751 -0.02325 0.02111 -0.00215 3.08783 D4 -0.05372 -0.00838 -0.02543 0.00828 -0.01713 -0.07084 D5 2.11678 0.02595 -0.01529 0.03069 0.01535 2.13213 D6 -2.14119 -0.06075 -0.00053 0.01096 0.01024 -2.13095 D7 -0.02368 -0.01760 -0.01405 0.01319 -0.00060 -0.02428 D8 -1.02679 0.03448 -0.01733 0.01862 0.00122 -1.02556 D9 0.99842 -0.05222 -0.00257 -0.00111 -0.00388 0.99454 D10 3.11593 -0.00907 -0.01609 0.00112 -0.01472 3.10121 D11 2.10425 0.02534 -0.00272 0.03639 0.03391 2.13816 D12 -2.08465 -0.05833 0.00849 0.01446 0.02329 -2.06136 D13 0.01261 -0.02635 0.00515 0.03607 0.04070 0.05331 D14 -0.03722 -0.00065 -0.00342 0.01714 0.01402 -0.02320 D15 2.05706 -0.08432 0.00779 -0.00479 0.00340 2.06046 D16 -2.12886 -0.05234 0.00445 0.01682 0.02081 -2.10805 D17 -2.06573 0.07226 -0.01859 0.02608 0.00761 -2.05812 D18 0.02855 -0.01141 -0.00738 0.00415 -0.00301 0.02554 D19 2.12581 0.02057 -0.01072 0.02576 0.01440 2.14021 D20 -0.06595 -0.03260 0.00159 0.03794 0.03876 -0.02719 D21 3.07279 -0.02032 -0.00148 0.02156 0.01920 3.09199 D22 -2.16325 -0.07247 0.00543 0.01526 0.02158 -2.14168 D23 0.97549 -0.06019 0.00236 -0.00112 0.00202 0.97751 D24 2.02340 0.03172 -0.00904 0.04903 0.04004 2.06344 D25 -1.12104 0.04401 -0.01212 0.03265 0.02048 -1.10056 D26 3.13905 0.00662 -0.00218 -0.00912 -0.01122 3.12783 D27 -0.02183 -0.01270 -0.00858 0.02024 0.01174 -0.01009 D28 0.00050 -0.00658 0.00112 0.00838 0.00942 0.00992 D29 3.12281 -0.02590 -0.00528 0.03774 0.03238 -3.12800 Item Value Threshold Converged? Maximum Force 0.605288 0.000450 NO RMS Force 0.137144 0.000300 NO Maximum Displacement 0.713200 0.001800 NO RMS Displacement 0.184355 0.001200 NO Predicted change in Energy=-7.176647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.495378 -1.492605 -1.695873 2 6 0 3.454948 -0.691113 -0.647414 3 1 0 4.419952 -1.484647 -2.271652 4 1 0 2.839600 -2.186005 -2.086349 5 1 0 4.343021 -0.093118 -0.458763 6 6 0 2.406300 -0.354001 0.428110 7 1 0 2.887996 -0.588289 1.362695 8 1 0 2.300854 0.710621 0.301794 9 6 0 0.947105 -0.869695 0.617113 10 1 0 0.887730 -1.311443 1.596048 11 1 0 0.341622 0.015111 0.529016 12 6 0 0.314334 -1.956086 -0.321610 13 6 0 0.742631 -2.627140 -1.392673 14 1 0 -0.687436 -2.191402 0.032387 15 1 0 0.103225 -3.360321 -1.877165 16 1 0 1.660728 -2.521871 -1.829651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320336 0.000000 3 H 1.089230 2.049165 0.000000 4 H 1.031175 2.164230 1.738894 0.000000 5 H 2.051220 1.087134 2.286665 3.047866 0.000000 6 C 2.644581 1.539500 3.552727 3.141097 2.146041 7 H 3.246773 2.091063 4.044604 3.801440 2.383275 8 H 3.204959 2.048850 3.991541 3.792614 2.322690 9 C 3.497372 2.814285 4.558925 3.552875 3.645933 10 H 4.203497 3.465334 5.240772 4.258486 4.200667 11 H 4.143611 3.402284 5.169699 4.233786 4.122937 12 C 3.496063 3.401436 4.569575 3.089359 4.440696 13 C 2.992777 3.414715 3.949758 2.252347 4.500696 14 H 4.579424 4.457840 5.647433 4.114493 5.472615 15 H 3.876587 4.457690 4.723124 2.985050 5.537359 16 H 2.107896 2.822868 2.980691 1.252374 3.869479 6 7 8 9 10 6 C 0.000000 7 H 1.077205 0.000000 8 H 1.077263 1.776911 0.000000 9 C 1.559139 2.098128 2.104629 0.000000 10 H 2.141688 2.139736 2.785814 1.075631 0.000000 11 H 2.099839 2.746476 2.091400 1.075757 1.787887 12 C 2.739540 3.366228 3.383227 1.569027 2.102799 13 C 3.354133 4.043706 4.054618 2.677623 3.268726 14 H 3.619922 4.138043 4.174230 2.181865 2.387574 15 H 4.433554 5.092720 5.113707 3.624468 4.108109 16 H 3.217611 3.928867 3.924516 3.037367 3.714576 11 12 13 14 15 11 H 0.000000 12 C 2.147075 0.000000 13 C 3.291685 1.334514 0.000000 14 H 2.484814 1.088223 2.065370 0.000000 15 H 4.152117 2.106227 1.086796 2.374427 0.000000 16 H 3.706700 2.099304 1.022220 3.015007 1.769483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602500 1.206871 0.012390 2 6 0 1.685252 -0.110722 -0.007318 3 1 0 2.547858 1.747741 0.025877 4 1 0 0.814099 1.870336 -0.027092 5 1 0 2.686345 -0.534562 -0.001572 6 6 0 0.669395 -1.267417 -0.019558 7 1 0 0.901549 -1.825890 -0.910951 8 1 0 0.951825 -1.813244 0.865203 9 6 0 -0.889191 -1.247323 0.016761 10 1 0 -1.236748 -1.768151 -0.857838 11 1 0 -1.138056 -1.763276 0.927316 12 6 0 -1.710249 0.089686 0.005875 13 6 0 -1.384985 1.383908 -0.005125 14 1 0 -2.772442 -0.146002 -0.014757 15 1 0 -2.158050 2.147541 -0.024103 16 1 0 -0.432709 1.755498 -0.000231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6159848 2.9249012 1.8321123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6352531822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991674 0.000100 -0.000861 -0.128773 Ang= 14.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723240. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.621757841 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059487023 0.022453787 -0.002774848 2 6 -0.015177167 -0.009615317 -0.000092645 3 1 -0.004198210 0.002596537 0.004435104 4 1 -0.002016100 -0.001054116 -0.001547446 5 1 -0.005528368 -0.003889322 -0.002656271 6 6 0.007239382 -0.006553815 -0.010808180 7 1 0.007853010 0.010436831 0.004958897 8 1 0.005409035 0.007819787 0.011182959 9 6 0.005306564 -0.030384560 -0.043025020 10 1 -0.005833199 0.005699441 0.007301463 11 1 -0.012169089 -0.002219772 0.007353735 12 6 0.001448527 -0.000147017 -0.002353082 13 6 -0.049337646 -0.002111282 0.027592958 14 1 0.005451723 0.001428913 -0.003362468 15 1 0.000310168 0.006171053 0.007380227 16 1 0.001754349 -0.000631148 -0.003585384 ------------------------------------------------------------------- Cartesian Forces: Max 0.059487023 RMS 0.015538764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181261670 RMS 0.040032420 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -6.78D-02 DEPred=-7.18D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 4.2426D-01 7.1591D-01 Trust test= 9.44D-01 RLast= 2.39D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00241 0.01362 0.01449 Eigenvalues --- 0.02340 0.02751 0.03069 0.03074 0.03111 Eigenvalues --- 0.03211 0.05123 0.05342 0.07301 0.10516 Eigenvalues --- 0.11863 0.13925 0.14790 0.15997 0.15998 Eigenvalues --- 0.15999 0.16097 0.16773 0.18905 0.22342 Eigenvalues --- 0.26155 0.28322 0.28612 0.29363 0.33753 Eigenvalues --- 0.33874 0.33875 0.33875 0.34436 0.37181 Eigenvalues --- 0.37230 0.37230 0.37230 0.54635 0.57968 Eigenvalues --- 0.87698 23.71360 RFO step: Lambda=-4.41330921D-02 EMin= 9.17472197D-04 Quartic linear search produced a step of 0.38413. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.23764035 RMS(Int)= 0.01850873 Iteration 2 RMS(Cart)= 0.03000408 RMS(Int)= 0.00094459 Iteration 3 RMS(Cart)= 0.00061263 RMS(Int)= 0.00077790 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00077790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49507 -0.01302 -0.01237 -0.05690 -0.06927 2.42580 R2 2.05835 -0.00589 -0.00222 0.00036 -0.00186 2.05648 R3 1.94864 0.00258 0.00174 0.06527 0.06701 2.01565 R4 2.05439 -0.00712 -0.00298 0.00922 0.00624 2.06063 R5 2.90923 0.02173 -0.01419 -0.00481 -0.01900 2.89023 R6 2.03562 0.00554 0.00189 -0.00400 -0.00210 2.03352 R7 2.03573 0.00589 0.00193 -0.00334 -0.00141 2.03432 R8 2.94634 0.05668 0.00335 0.04272 0.04608 2.99242 R9 2.03265 0.00463 0.00155 -0.00270 -0.00114 2.03150 R10 2.03289 0.00442 0.00155 -0.00345 -0.00191 2.03098 R11 2.96503 -0.00234 0.00766 -0.01596 -0.00830 2.95673 R12 2.52187 -0.04209 0.00317 -0.03901 -0.03584 2.48603 R13 2.05644 -0.00642 -0.00310 0.00630 0.00319 2.05964 R14 2.05375 -0.00764 -0.00327 0.00604 0.00276 2.05651 R15 1.93172 0.00304 -0.00149 0.13317 0.13167 2.06339 A1 2.02786 -0.00403 -0.00401 0.14536 0.13992 2.16778 A2 2.33148 0.00208 0.00142 -0.24017 -0.24019 2.09129 A3 1.92257 0.00200 0.00247 0.09943 0.10046 2.02303 A4 2.03386 -0.05021 -0.00107 0.07110 0.06996 2.10382 A5 2.35823 0.09788 0.00032 -0.13944 -0.13918 2.21905 A6 1.89099 -0.04766 0.00071 0.06817 0.06882 1.95981 A7 1.82751 -0.05217 0.00573 -0.01487 -0.00920 1.81831 A8 1.77334 -0.04413 -0.00885 -0.00471 -0.01456 1.75878 A9 2.27806 0.15989 -0.00411 0.08836 0.08355 2.36161 A10 1.93954 0.00654 -0.00056 -0.04179 -0.04294 1.89660 A11 1.81460 -0.03860 0.00179 -0.03084 -0.02953 1.78507 A12 1.82294 -0.03888 0.00594 -0.01265 -0.00783 1.81511 A13 1.87321 -0.04722 -0.00154 -0.02650 -0.02695 1.84626 A14 1.81810 -0.03876 -0.01765 0.00886 -0.01052 1.80758 A15 2.13403 0.18126 0.04000 0.11098 0.15001 2.28405 A16 1.96195 0.01220 0.00505 -0.03924 -0.03644 1.92551 A17 1.81098 -0.05119 -0.02141 -0.03056 -0.05252 1.75846 A18 1.86869 -0.05656 -0.00386 -0.03180 -0.03882 1.82988 A19 2.34467 0.07476 0.04423 0.04316 0.08737 2.43204 A20 1.90324 -0.03638 -0.02098 -0.02293 -0.04393 1.85931 A21 2.03509 -0.03835 -0.02332 -0.02029 -0.04363 1.99145 A22 2.10389 -0.00960 -0.01515 -0.01746 -0.03279 2.07111 A23 2.18898 0.00716 0.02175 0.03026 0.05183 2.24081 A24 1.99031 0.00244 -0.00655 -0.01288 -0.01961 1.97070 D1 0.00690 -0.00086 0.00222 0.01057 0.01289 0.01979 D2 3.13141 -0.00069 -0.00354 -0.00332 -0.00689 3.12452 D3 3.08783 0.00055 -0.00083 0.12641 0.12562 -3.06973 D4 -0.07084 0.00072 -0.00658 0.11253 0.10585 0.03500 D5 2.13213 0.01488 0.00590 0.12449 0.13052 2.26265 D6 -2.13095 -0.01369 0.00393 0.07170 0.07547 -2.05548 D7 -0.02428 -0.00241 -0.00023 0.11326 0.11291 0.08863 D8 -1.02556 0.01490 0.00047 0.11161 0.11231 -0.91325 D9 0.99454 -0.01368 -0.00149 0.05882 0.05726 1.05180 D10 3.10121 -0.00239 -0.00566 0.10038 0.09470 -3.08728 D11 2.13816 0.01419 0.01303 0.06177 0.07485 2.21302 D12 -2.06136 -0.01319 0.00895 0.00889 0.01703 -2.04433 D13 0.05331 -0.00209 0.01563 0.04856 0.06426 0.11757 D14 -0.02320 0.00319 0.00539 0.04504 0.05098 0.02778 D15 2.06046 -0.02419 0.00131 -0.00784 -0.00685 2.05362 D16 -2.10805 -0.01309 0.00799 0.03183 0.04039 -2.06767 D17 -2.05812 0.02768 0.00292 0.10932 0.11248 -1.94564 D18 0.02554 0.00030 -0.00116 0.05643 0.05465 0.08019 D19 2.14021 0.01141 0.00553 0.09610 0.10189 2.24209 D20 -0.02719 -0.00505 0.01489 0.02766 0.04201 0.01482 D21 3.09199 -0.00430 0.00738 0.02413 0.03090 3.12290 D22 -2.14168 -0.01662 0.00829 0.01660 0.02664 -2.11504 D23 0.97751 -0.01587 0.00077 0.01308 0.01553 0.99304 D24 2.06344 0.01992 0.01538 0.09054 0.10480 2.16824 D25 -1.10056 0.02068 0.00787 0.08701 0.09369 -1.00687 D26 3.12783 0.00039 -0.00431 -0.00011 -0.00437 3.12345 D27 -0.01009 -0.00034 0.00451 0.02641 0.03096 0.02087 D28 0.00992 -0.00057 0.00362 0.00357 0.00714 0.01706 D29 -3.12800 -0.00129 0.01244 0.03008 0.04247 -3.08553 Item Value Threshold Converged? Maximum Force 0.181262 0.000450 NO RMS Force 0.040032 0.000300 NO Maximum Displacement 0.920039 0.001800 NO RMS Displacement 0.254791 0.001200 NO Predicted change in Energy=-4.707788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.674710 -1.248333 -1.661580 2 6 0 3.665646 -0.573303 -0.569752 3 1 0 4.541784 -1.348893 -2.311462 4 1 0 2.778878 -1.715108 -2.004089 5 1 0 4.556548 -0.036086 -0.243032 6 6 0 2.484665 -0.370256 0.380648 7 1 0 2.880020 -0.620610 1.349663 8 1 0 2.362121 0.697757 0.323941 9 6 0 1.002876 -0.921678 0.468825 10 1 0 0.898662 -1.322693 1.460795 11 1 0 0.398669 -0.039875 0.357290 12 6 0 0.267706 -2.019909 -0.368728 13 6 0 0.514565 -2.855122 -1.354704 14 1 0 -0.740157 -2.097809 0.038769 15 1 0 -0.279703 -3.521352 -1.685735 16 1 0 1.450994 -3.008735 -1.894838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.283680 0.000000 3 H 1.088244 2.098263 0.000000 4 H 1.066634 2.036516 1.826589 0.000000 5 H 2.063846 1.090438 2.449915 3.013395 0.000000 6 C 2.521492 1.529446 3.526602 2.753573 2.189371 7 H 3.176972 2.074512 4.086035 3.529279 2.385181 8 H 3.074484 2.028167 3.985606 3.378658 2.382329 9 C 3.432787 2.879297 4.520661 3.146270 3.730897 10 H 4.178660 3.512963 5.244325 3.961644 4.235388 11 H 4.033442 3.437600 5.099134 3.748055 4.200995 12 C 3.724846 3.698524 4.742596 3.012191 4.727104 13 C 3.558436 3.968900 4.404839 2.616954 5.051773 14 H 4.806646 4.701650 5.829524 4.086971 5.690799 15 H 4.561204 5.049969 5.325209 3.566340 6.133335 16 H 2.845758 3.548502 3.532935 1.857063 4.605385 6 7 8 9 10 6 C 0.000000 7 H 1.076091 0.000000 8 H 1.076515 1.748833 0.000000 9 C 1.583521 2.095277 2.119224 0.000000 10 H 2.142256 2.105006 2.741600 1.075025 0.000000 11 H 2.112127 2.734806 2.097704 1.074748 1.764466 12 C 2.863185 3.425651 3.500296 1.564634 2.057029 13 C 3.614873 4.231078 4.342150 2.702205 3.228452 14 H 3.674343 4.123862 4.185767 2.146252 2.304060 15 H 4.673444 5.254693 5.368326 3.611848 4.015383 16 H 3.634266 4.274581 4.414886 3.184889 3.795798 11 12 13 14 15 11 H 0.000000 12 C 2.113004 0.000000 13 C 3.296964 1.315549 0.000000 14 H 2.373493 1.089913 2.022280 0.000000 15 H 4.093266 2.070869 1.088258 2.283070 0.000000 16 H 3.872157 2.169553 1.091898 3.061007 1.817089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639595 1.308240 0.088697 2 6 0 1.895786 0.059986 -0.066421 3 1 0 2.393181 2.093276 0.078614 4 1 0 0.640197 1.624029 0.286656 5 1 0 2.922119 -0.282265 -0.202655 6 6 0 0.896468 -1.097620 -0.043665 7 1 0 1.113499 -1.650924 -0.940729 8 1 0 1.256599 -1.657673 0.802227 9 6 0 -0.678894 -1.223083 0.056500 10 1 0 -0.977320 -1.832249 -0.777489 11 1 0 -0.831468 -1.752742 0.979140 12 6 0 -1.796593 -0.128421 0.033148 13 6 0 -1.912564 1.177357 -0.077138 14 1 0 -2.747861 -0.654825 0.109951 15 1 0 -2.908577 1.615713 -0.066783 16 1 0 -1.123157 1.918904 -0.215653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0872367 2.3671987 1.6535687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4007155586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997506 -0.000365 -0.002520 -0.070538 Ang= -8.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.639584031 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005432902 -0.021366734 -0.046413461 2 6 -0.007541098 0.009918557 0.029704631 3 1 -0.006738963 0.002923699 0.008094732 4 1 0.002413785 -0.002504873 -0.002559687 5 1 -0.008541237 -0.005944790 0.000029837 6 6 0.011162387 0.003707795 0.003694567 7 1 0.006013198 0.007561689 0.007322360 8 1 -0.001567575 0.008371339 0.011282886 9 6 0.004924008 -0.025173234 -0.034788465 10 1 -0.002469308 0.007091867 0.009020767 11 1 -0.009818221 0.000658119 0.005320909 12 6 -0.003304398 0.010458136 0.009132412 13 6 0.010801633 -0.012042384 -0.012408175 14 1 0.005542157 0.002802203 -0.003032465 15 1 0.006137139 0.006005762 0.003549185 16 1 -0.012446409 0.007532848 0.012049970 ------------------------------------------------------------------- Cartesian Forces: Max 0.046413461 RMS 0.012636327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045792314 RMS 0.009787220 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 6 DE= -1.78D-02 DEPred=-4.71D-02 R= 3.79D-01 Trust test= 3.79D-01 RLast= 5.96D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00362 0.01446 0.01506 Eigenvalues --- 0.02034 0.02427 0.03054 0.03064 0.03071 Eigenvalues --- 0.03111 0.04910 0.05042 0.10967 0.12196 Eigenvalues --- 0.12842 0.14518 0.15543 0.15899 0.15997 Eigenvalues --- 0.16005 0.16262 0.17047 0.18147 0.22031 Eigenvalues --- 0.26810 0.28317 0.28331 0.32947 0.33751 Eigenvalues --- 0.33873 0.33875 0.33985 0.36693 0.37214 Eigenvalues --- 0.37230 0.37230 0.37451 0.54826 0.61518 Eigenvalues --- 0.98501 17.96493 RFO step: Lambda=-2.18833217D-02 EMin= 2.35205155D-03 Quartic linear search produced a step of -0.24295. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.13042986 RMS(Int)= 0.01006046 Iteration 2 RMS(Cart)= 0.01180683 RMS(Int)= 0.00129065 Iteration 3 RMS(Cart)= 0.00010080 RMS(Int)= 0.00128834 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00128834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42580 0.04579 0.01683 0.05594 0.07276 2.49857 R2 2.05648 -0.01047 0.00045 -0.04950 -0.04905 2.00743 R3 2.01565 -0.00011 -0.01628 -0.04041 -0.05669 1.95896 R4 2.06063 -0.00990 -0.00152 -0.05214 -0.05366 2.00697 R5 2.89023 -0.00238 0.00462 -0.04754 -0.04292 2.84731 R6 2.03352 0.00704 0.00051 0.03629 0.03680 2.07032 R7 2.03432 0.00789 0.00034 0.03923 0.03957 2.07389 R8 2.99242 0.00090 -0.01119 0.02997 0.01877 3.01119 R9 2.03150 0.00592 0.00028 0.03002 0.03030 2.06180 R10 2.03098 0.00551 0.00046 0.02855 0.02901 2.05999 R11 2.95673 -0.01849 0.00202 -0.07034 -0.06832 2.88841 R12 2.48603 -0.00250 0.00871 0.01198 0.02068 2.50671 R13 2.05964 -0.00646 -0.00078 -0.04073 -0.04150 2.01813 R14 2.05651 -0.00924 -0.00067 -0.05509 -0.05576 2.00075 R15 2.06339 -0.01769 -0.03199 -0.03314 -0.06513 1.99826 A1 2.16778 -0.00703 -0.03399 -0.06013 -0.09387 2.07391 A2 2.09129 0.00768 0.05835 0.06049 0.11910 2.21039 A3 2.02303 -0.00061 -0.02441 -0.00012 -0.02428 1.99875 A4 2.10382 -0.00474 -0.01700 -0.06856 -0.08560 2.01822 A5 2.21905 0.01412 0.03381 0.15014 0.18392 2.40296 A6 1.95981 -0.00938 -0.01672 -0.08117 -0.09793 1.86188 A7 1.81831 0.00883 0.00224 0.04145 0.04646 1.86477 A8 1.75878 0.01471 0.00354 0.09071 0.09871 1.85749 A9 2.36161 -0.03624 -0.02030 -0.18892 -0.20427 2.15734 A10 1.89660 -0.00883 0.01043 -0.12555 -0.11857 1.77803 A11 1.78507 0.01453 0.00717 0.09061 0.09815 1.88322 A12 1.81511 0.00755 0.00190 0.06575 0.07180 1.88691 A13 1.84626 0.00074 0.00655 -0.01576 -0.00992 1.83633 A14 1.80758 0.00947 0.00256 0.04327 0.04619 1.85377 A15 2.28405 -0.01312 -0.03645 0.08754 0.05040 2.33445 A16 1.92551 -0.00628 0.00885 -0.08745 -0.07816 1.84735 A17 1.75846 0.00785 0.01276 -0.00284 0.00914 1.76760 A18 1.82988 0.00024 0.00943 -0.05857 -0.04980 1.78008 A19 2.43204 -0.01445 -0.02123 0.09148 0.07012 2.50216 A20 1.85931 0.00602 0.01067 -0.04593 -0.03539 1.82391 A21 1.99145 0.00842 0.01060 -0.04481 -0.03434 1.95711 A22 2.07111 0.00314 0.00797 -0.04049 -0.03256 2.03854 A23 2.24081 -0.00836 -0.01259 0.01876 0.00613 2.24693 A24 1.97070 0.00523 0.00476 0.02220 0.02693 1.99763 D1 0.01979 0.00005 -0.00313 -0.01704 -0.02014 -0.00035 D2 3.12452 -0.00038 0.00167 -0.00426 -0.00261 3.12191 D3 -3.06973 -0.00095 -0.03052 -0.02304 -0.05353 -3.12326 D4 0.03500 -0.00138 -0.02572 -0.01026 -0.03601 -0.00100 D5 2.26265 0.00251 -0.03171 0.01774 -0.01386 2.24879 D6 -2.05548 0.00094 -0.01834 -0.07262 -0.08937 -2.14485 D7 0.08863 0.00121 -0.02743 -0.00851 -0.03771 0.05092 D8 -0.91325 0.00215 -0.02729 0.02939 0.00226 -0.91099 D9 1.05180 0.00058 -0.01391 -0.06097 -0.07325 0.97855 D10 -3.08728 0.00084 -0.02301 0.00314 -0.02159 -3.10887 D11 2.21302 0.00234 -0.01819 0.00855 -0.00989 2.20312 D12 -2.04433 -0.00028 -0.00414 -0.07674 -0.08187 -2.12621 D13 0.11757 0.00008 -0.01561 -0.04112 -0.05677 0.06079 D14 0.02778 0.00238 -0.01239 -0.00398 -0.01450 0.01328 D15 2.05362 -0.00023 0.00166 -0.08926 -0.08648 1.96714 D16 -2.06767 0.00012 -0.00981 -0.05365 -0.06138 -2.12905 D17 -1.94564 0.00410 -0.02733 0.07690 0.04849 -1.89715 D18 0.08019 0.00149 -0.01328 -0.00839 -0.02349 0.05670 D19 2.24209 0.00184 -0.02475 0.02723 0.00161 2.24371 D20 0.01482 -0.00009 -0.01021 -0.05333 -0.06277 -0.04795 D21 3.12290 -0.00005 -0.00751 -0.02280 -0.02947 3.09343 D22 -2.11504 -0.00013 -0.00647 -0.09302 -0.09974 -2.21478 D23 0.99304 -0.00010 -0.00377 -0.06249 -0.06644 0.92660 D24 2.16824 0.00364 -0.02546 0.02236 -0.00373 2.16451 D25 -1.00687 0.00368 -0.02276 0.05289 0.02957 -0.97730 D26 3.12345 -0.00015 0.00106 0.01296 0.01397 3.13742 D27 0.02087 -0.00045 -0.00752 -0.00355 -0.01113 0.00974 D28 0.01706 -0.00012 -0.00173 -0.01932 -0.02100 -0.00394 D29 -3.08553 -0.00042 -0.01032 -0.03584 -0.04610 -3.13163 Item Value Threshold Converged? Maximum Force 0.045792 0.000450 NO RMS Force 0.009787 0.000300 NO Maximum Displacement 0.458772 0.001800 NO RMS Displacement 0.129179 0.001200 NO Predicted change in Energy=-1.556794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.642915 -1.361017 -1.670751 2 6 0 3.538512 -0.613644 -0.585068 3 1 0 4.560192 -1.360695 -2.206527 4 1 0 2.903215 -1.957880 -2.084529 5 1 0 4.404465 -0.055972 -0.326107 6 6 0 2.488447 -0.284534 0.444151 7 1 0 2.944243 -0.449487 1.426651 8 1 0 2.371177 0.806547 0.429941 9 6 0 1.035581 -0.938716 0.462185 10 1 0 0.919352 -1.350345 1.465909 11 1 0 0.328534 -0.111664 0.395945 12 6 0 0.348985 -2.011878 -0.382306 13 6 0 0.516505 -2.814602 -1.424976 14 1 0 -0.614412 -2.127474 0.063812 15 1 0 -0.293632 -3.449157 -1.673919 16 1 0 1.363906 -2.921484 -2.048397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322185 0.000000 3 H 1.062286 2.056950 0.000000 4 H 1.036636 2.111624 1.765527 0.000000 5 H 2.022663 1.062042 2.294021 2.993835 0.000000 6 C 2.639019 1.506732 3.532187 3.060448 2.077658 7 H 3.303472 2.104071 4.079408 3.821690 2.315008 8 H 3.275448 2.099966 4.054588 3.774610 2.334482 9 C 3.394988 2.732595 4.441055 3.318510 3.570717 10 H 4.154099 3.407232 5.171325 4.112228 4.127073 11 H 4.100882 3.393866 5.122486 4.023711 4.139767 12 C 3.596343 3.488446 4.635308 3.069946 4.502848 13 C 3.456552 3.831734 4.367616 2.620185 4.892216 14 H 4.660579 4.467606 5.702536 4.125268 5.443554 15 H 4.456090 4.889894 5.310833 3.551386 5.949993 16 H 2.787751 3.492330 3.560521 1.816401 4.519119 6 7 8 9 10 6 C 0.000000 7 H 1.095566 0.000000 8 H 1.097456 1.702779 0.000000 9 C 1.593455 2.193748 2.197907 0.000000 10 H 2.154530 2.216590 2.798786 1.091058 0.000000 11 H 2.167355 2.831680 2.239789 1.090100 1.740177 12 C 2.871244 3.528279 3.562657 1.528482 2.044222 13 C 3.712605 4.429385 4.471380 2.711045 3.265509 14 H 3.628887 4.163772 4.201936 2.072275 2.218612 15 H 4.716039 5.394014 5.444120 3.554161 3.966719 16 H 3.798802 4.547988 4.588569 3.215928 3.875107 11 12 13 14 15 11 H 0.000000 12 C 2.053511 0.000000 13 C 3.264500 1.326495 0.000000 14 H 2.250100 1.067950 1.991885 0.000000 15 H 3.976215 2.036416 1.058752 2.206684 0.000000 16 H 3.865475 2.152512 1.057434 3.000937 1.779355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509840 1.426448 0.032965 2 6 0 1.766111 0.130766 -0.027926 3 1 0 2.322251 2.110641 0.015072 4 1 0 0.576093 1.869347 0.114031 5 1 0 2.793137 -0.131972 -0.092101 6 6 0 0.989520 -1.160340 -0.014099 7 1 0 1.328747 -1.744083 -0.876906 8 1 0 1.381308 -1.749183 0.825053 9 6 0 -0.601693 -1.232005 0.030677 10 1 0 -0.883886 -1.861054 -0.814942 11 1 0 -0.855652 -1.802745 0.924029 12 6 0 -1.708494 -0.178244 0.001769 13 6 0 -1.933373 1.128764 -0.025566 14 1 0 -2.615179 -0.742534 0.005897 15 1 0 -2.945585 1.438723 -0.043106 16 1 0 -1.232701 1.920526 -0.043948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8123171 2.5287377 1.6916391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1385540329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.000901 0.001266 -0.021249 Ang= 2.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.641324976 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005586345 0.018337751 0.019735582 2 6 0.003525351 -0.001774253 -0.005098301 3 1 0.008999143 0.000481893 -0.003724995 4 1 -0.020187669 -0.011865238 -0.005173468 5 1 0.014651515 0.005286147 -0.000233548 6 6 -0.013137409 -0.008936983 -0.005118753 7 1 -0.002943841 -0.006283967 -0.006186290 8 1 -0.003696132 -0.007099711 -0.005432528 9 6 0.005255989 0.006108651 0.006755353 10 1 -0.000455815 0.005786650 -0.000564944 11 1 0.002698159 -0.000296436 0.003695604 12 6 0.004073099 -0.009110862 -0.013003835 13 6 0.005658580 0.014545969 0.015365613 14 1 -0.009031320 -0.000488569 0.004210672 15 1 -0.008926314 -0.007903503 -0.004462648 16 1 0.007930318 0.003212462 -0.000763511 ------------------------------------------------------------------- Cartesian Forces: Max 0.020187669 RMS 0.008440306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023301728 RMS 0.007544051 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.74D-03 DEPred=-1.56D-02 R= 1.12D-01 Trust test= 1.12D-01 RLast= 5.31D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00488 0.01442 0.01580 Eigenvalues --- 0.02106 0.02830 0.03055 0.03069 0.03072 Eigenvalues --- 0.03347 0.04807 0.05527 0.11170 0.12503 Eigenvalues --- 0.13823 0.14209 0.15264 0.15990 0.15997 Eigenvalues --- 0.16116 0.16301 0.17042 0.20154 0.22424 Eigenvalues --- 0.27325 0.28214 0.28660 0.32969 0.33731 Eigenvalues --- 0.33848 0.33874 0.34804 0.35787 0.36930 Eigenvalues --- 0.37230 0.37231 0.37349 0.54763 0.61466 Eigenvalues --- 0.95884 17.91783 RFO step: Lambda=-1.27250406D-02 EMin= 2.35128879D-03 Quartic linear search produced a step of -0.46492. Iteration 1 RMS(Cart)= 0.24013183 RMS(Int)= 0.02989895 Iteration 2 RMS(Cart)= 0.04713384 RMS(Int)= 0.00100900 Iteration 3 RMS(Cart)= 0.00146528 RMS(Int)= 0.00057926 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00057926 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49857 -0.01327 -0.03383 0.06102 0.02719 2.52576 R2 2.00743 0.00965 0.02281 0.00326 0.02606 2.03349 R3 1.95896 0.02330 0.02636 0.08440 0.11075 2.06971 R4 2.00697 0.01467 0.02495 0.01152 0.03647 2.04344 R5 2.84731 0.00272 0.01996 0.03378 0.05374 2.90105 R6 2.07032 -0.00583 -0.01711 -0.00211 -0.01922 2.05110 R7 2.07389 -0.00659 -0.01840 -0.00195 -0.02035 2.05355 R8 3.01119 -0.01131 -0.00873 -0.00493 -0.01366 2.99754 R9 2.06180 -0.00265 -0.01409 0.00175 -0.01234 2.04946 R10 2.05999 -0.00220 -0.01349 0.00184 -0.01165 2.04834 R11 2.88841 -0.00079 0.03176 -0.05715 -0.02539 2.86302 R12 2.50671 -0.01334 -0.00962 -0.03837 -0.04798 2.45873 R13 2.01813 0.00996 0.01930 0.01121 0.03050 2.04864 R14 2.00075 0.01262 0.02592 0.01286 0.03879 2.03954 R15 1.99826 0.00648 0.03028 -0.02821 0.00207 2.00033 A1 2.07391 0.00194 0.04364 -0.02298 0.02069 2.09460 A2 2.21039 -0.00652 -0.05537 0.00630 -0.04904 2.16135 A3 1.99875 0.00459 0.01129 0.01716 0.02848 2.02723 A4 2.01822 0.00304 0.03980 -0.02383 0.01591 2.03413 A5 2.40296 -0.01658 -0.08551 0.03115 -0.05441 2.34855 A6 1.86188 0.01354 0.04553 -0.00754 0.03793 1.89981 A7 1.86477 -0.00428 -0.02160 -0.03328 -0.05619 1.80858 A8 1.85749 -0.00446 -0.04589 0.01050 -0.03517 1.82232 A9 2.15734 0.01489 0.09497 0.06653 0.16071 2.31805 A10 1.77803 0.00602 0.05512 -0.01911 0.03513 1.81316 A11 1.88322 -0.00653 -0.04563 0.00453 -0.04173 1.84149 A12 1.88691 -0.00665 -0.03338 -0.04442 -0.07900 1.80792 A13 1.83633 0.00324 0.00461 -0.01841 -0.01279 1.82354 A14 1.85377 0.00250 -0.02148 0.03567 0.01474 1.86852 A15 2.33445 -0.01732 -0.02343 -0.04140 -0.06392 2.27053 A16 1.84735 -0.00325 0.03634 -0.07221 -0.03670 1.81065 A17 1.76760 0.00769 -0.00425 0.06585 0.06169 1.82929 A18 1.78008 0.00860 0.02315 0.01188 0.03560 1.81568 A19 2.50216 -0.02036 -0.03260 -0.16076 -0.19344 2.30873 A20 1.82391 0.00974 0.01646 0.07120 0.08759 1.91150 A21 1.95711 0.01062 0.01597 0.08956 0.10544 2.06255 A22 2.03854 0.00596 0.01514 0.06006 0.07521 2.11376 A23 2.24693 -0.00861 -0.00285 -0.10265 -0.10548 2.14145 A24 1.99763 0.00265 -0.01252 0.04258 0.03008 2.02771 D1 -0.00035 0.00040 0.00936 0.00932 0.01862 0.01827 D2 3.12191 0.00039 0.00121 -0.00879 -0.00751 3.11440 D3 -3.12326 0.00002 0.02489 -0.02421 0.00062 -3.12264 D4 -0.00100 0.00001 0.01674 -0.04231 -0.02551 -0.02651 D5 2.24879 -0.00097 0.00644 0.14902 0.15496 2.40375 D6 -2.14485 0.00218 0.04155 0.11828 0.15904 -1.98581 D7 0.05092 0.00038 0.01753 0.12005 0.13900 0.18992 D8 -0.91099 -0.00102 -0.00105 0.13182 0.13018 -0.78082 D9 0.97855 0.00213 0.03406 0.10108 0.13426 1.11281 D10 -3.10887 0.00032 0.01004 0.10284 0.11423 -2.99464 D11 2.20312 0.00143 0.00460 0.18025 0.18607 2.38920 D12 -2.12621 0.00019 0.03806 0.10627 0.14557 -1.98064 D13 0.06079 0.00058 0.02640 0.13316 0.16017 0.22097 D14 0.01328 0.00166 0.00674 0.16697 0.17364 0.18692 D15 1.96714 0.00042 0.04020 0.09299 0.13313 2.10027 D16 -2.12905 0.00081 0.02854 0.11988 0.14774 -1.98131 D17 -1.89715 0.00080 -0.02254 0.20716 0.18406 -1.71309 D18 0.05670 -0.00044 0.01092 0.13318 0.14355 0.20026 D19 2.24371 -0.00004 -0.00075 0.16007 0.15816 2.40186 D20 -0.04795 0.00076 0.02918 0.14813 0.17656 0.12861 D21 3.09343 0.00073 0.01370 0.13116 0.14438 -3.04538 D22 -2.21478 0.00092 0.04637 0.13022 0.17737 -2.03741 D23 0.92660 0.00089 0.03089 0.11324 0.14519 1.07179 D24 2.16451 -0.00034 0.00173 0.18413 0.18542 2.34993 D25 -0.97730 -0.00037 -0.01375 0.16715 0.15324 -0.82405 D26 3.13742 0.00032 -0.00650 -0.00637 -0.01307 3.12435 D27 0.00974 0.00005 0.00517 -0.00626 -0.00129 0.00845 D28 -0.00394 0.00035 0.00977 0.01138 0.02134 0.01740 D29 -3.13163 0.00009 0.02143 0.01149 0.03312 -3.09851 Item Value Threshold Converged? Maximum Force 0.023302 0.000450 NO RMS Force 0.007544 0.000300 NO Maximum Displacement 1.101961 0.001800 NO RMS Displacement 0.259921 0.001200 NO Predicted change in Energy=-1.444684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.635073 -1.205553 -1.853772 2 6 0 3.578093 -0.679220 -0.626515 3 1 0 4.572601 -1.242232 -2.380686 4 1 0 2.768022 -1.616271 -2.382063 5 1 0 4.503491 -0.291081 -0.223671 6 6 0 2.453435 -0.433935 0.389224 7 1 0 2.895936 -0.726365 1.336197 8 1 0 2.382186 0.648248 0.457772 9 6 0 0.942722 -0.912127 0.461329 10 1 0 0.797498 -1.196662 1.497742 11 1 0 0.324024 -0.029417 0.347519 12 6 0 0.216585 -1.975116 -0.337512 13 6 0 0.631186 -2.861496 -1.195011 14 1 0 -0.837330 -1.962113 -0.083840 15 1 0 -0.055124 -3.555633 -1.655435 16 1 0 1.649586 -2.963032 -1.465265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336576 0.000000 3 H 1.076077 2.093597 0.000000 4 H 1.095243 2.148541 1.842936 0.000000 5 H 2.060980 1.081340 2.358427 3.070283 0.000000 6 C 2.650037 1.535170 3.580030 3.029342 2.144476 7 H 3.309358 2.078412 4.110054 3.825409 2.281861 8 H 3.217070 2.089985 4.053230 3.652612 2.417982 9 C 3.562941 2.860565 4.621909 3.451437 3.678858 10 H 4.391419 3.537219 5.412549 4.371719 4.185418 11 H 4.146327 3.458316 5.192729 3.992725 4.226425 12 C 3.818028 3.614223 4.866884 3.289194 4.607222 13 C 3.492771 3.710765 4.422962 2.743310 4.748187 14 H 4.869028 4.629932 5.921240 4.289522 5.597881 15 H 4.379471 4.746861 5.224333 3.501324 5.786900 16 H 2.679894 3.104584 3.513285 1.976154 4.101908 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 H 1.086689 1.710301 0.000000 9 C 1.586229 2.148243 2.122932 0.000000 10 H 2.133704 2.156553 2.645083 1.084528 0.000000 11 H 2.167894 2.842174 2.169658 1.083935 1.705769 12 C 2.811918 3.396999 3.493472 1.515047 2.076441 13 C 3.423951 4.011844 4.256288 2.576928 3.170213 14 H 3.658996 4.181012 4.180026 2.137350 2.399996 15 H 4.496498 5.065903 5.298937 3.530511 4.029172 16 H 3.237535 3.795294 4.156455 2.901316 3.553242 11 12 13 14 15 11 H 0.000000 12 C 2.065564 0.000000 13 C 3.239509 1.301103 0.000000 14 H 2.295676 1.084091 2.049422 0.000000 15 H 4.073055 2.075760 1.079276 2.370877 0.000000 16 H 3.694509 2.073957 1.058529 3.015779 1.814766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821248 1.201630 0.205036 2 6 0 1.791808 -0.096678 -0.111136 3 1 0 2.740589 1.754837 0.123077 4 1 0 0.948817 1.764211 0.554214 5 1 0 2.727085 -0.538749 -0.425979 6 6 0 0.709939 -1.185690 -0.092265 7 1 0 0.868319 -1.719581 -1.023907 8 1 0 1.043726 -1.885355 0.669280 9 6 0 -0.862920 -1.139388 0.107965 10 1 0 -1.251995 -1.818444 -0.642839 11 1 0 -1.079071 -1.640037 1.044738 12 6 0 -1.814021 0.039836 0.093726 13 6 0 -1.646539 1.295961 -0.201178 14 1 0 -2.809549 -0.294445 0.362862 15 1 0 -2.470446 1.992121 -0.164092 16 1 0 -0.714561 1.691415 -0.510239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9742951 2.4535340 1.7032808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0242346572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996810 0.001116 -0.001245 0.079793 Ang= 9.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653108567 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018250697 0.003275398 0.014875142 2 6 -0.005841039 -0.011323624 -0.023273290 3 1 -0.001781208 0.000395036 0.000998906 4 1 0.013928692 0.009418875 0.009357432 5 1 -0.001569898 -0.001555197 -0.000941554 6 6 0.003273380 -0.000175199 0.002179089 7 1 -0.000113117 -0.001732187 0.000458412 8 1 0.002059630 0.001246086 -0.000055601 9 6 -0.000866277 0.001194542 -0.002855892 10 1 -0.000058009 -0.000449591 0.002546939 11 1 0.002031494 0.003818063 -0.001864319 12 6 -0.006009121 0.009989455 0.010659308 13 6 0.000094572 -0.014976633 -0.009875562 14 1 0.003187542 -0.000133655 -0.002684829 15 1 0.002093593 0.002713648 0.002052274 16 1 0.007820463 -0.001705018 -0.001576456 ------------------------------------------------------------------- Cartesian Forces: Max 0.023273290 RMS 0.007048093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028582463 RMS 0.007435834 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.18D-02 DEPred=-1.44D-02 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 7.1352D-01 2.4548D+00 Trust test= 8.16D-01 RLast= 8.18D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00236 0.00729 0.01454 0.01672 Eigenvalues --- 0.02209 0.02394 0.03058 0.03070 0.03076 Eigenvalues --- 0.03342 0.04894 0.05369 0.11690 0.12431 Eigenvalues --- 0.13238 0.14453 0.14984 0.15966 0.15999 Eigenvalues --- 0.16058 0.16301 0.16989 0.19762 0.22024 Eigenvalues --- 0.26455 0.28157 0.28667 0.33168 0.33637 Eigenvalues --- 0.33851 0.33875 0.34336 0.36731 0.37218 Eigenvalues --- 0.37226 0.37230 0.39502 0.55012 0.58803 Eigenvalues --- 1.00593 18.02182 RFO step: Lambda=-4.31475295D-03 EMin= 2.34675065D-03 Quartic linear search produced a step of 0.00365. Iteration 1 RMS(Cart)= 0.08795460 RMS(Int)= 0.00299935 Iteration 2 RMS(Cart)= 0.00486368 RMS(Int)= 0.00009346 Iteration 3 RMS(Cart)= 0.00001193 RMS(Int)= 0.00009309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52576 -0.02858 0.00010 -0.03823 -0.03813 2.48763 R2 2.03349 -0.00205 0.00010 -0.00042 -0.00032 2.03317 R3 2.06971 -0.01907 0.00040 -0.02121 -0.02081 2.04890 R4 2.04344 -0.00225 0.00013 -0.00095 -0.00082 2.04262 R5 2.90105 -0.01061 0.00020 -0.00584 -0.00564 2.89541 R6 2.05110 0.00082 -0.00007 -0.00106 -0.00113 2.04997 R7 2.05355 0.00110 -0.00007 -0.00054 -0.00061 2.05293 R8 2.99754 -0.00820 -0.00005 -0.00518 -0.00523 2.99231 R9 2.04946 0.00256 -0.00005 0.00449 0.00445 2.05391 R10 2.04834 0.00215 -0.00004 0.00355 0.00351 2.05185 R11 2.86302 0.00019 -0.00009 -0.01184 -0.01193 2.85109 R12 2.45873 0.01890 -0.00018 0.00922 0.00904 2.46777 R13 2.04864 -0.00373 0.00011 -0.00564 -0.00553 2.04311 R14 2.03954 -0.00395 0.00014 -0.00459 -0.00444 2.03509 R15 2.00033 0.00809 0.00001 0.02638 0.02639 2.02672 A1 2.09460 0.00071 0.00008 -0.00350 -0.00352 2.09108 A2 2.16135 -0.00171 -0.00018 -0.00264 -0.00291 2.15844 A3 2.02723 0.00100 0.00010 0.00612 0.00613 2.03337 A4 2.03413 0.00423 0.00006 -0.01522 -0.01519 2.01895 A5 2.34855 -0.00956 -0.00020 0.01829 0.01807 2.36662 A6 1.89981 0.00530 0.00014 -0.00260 -0.00249 1.89732 A7 1.80858 0.01086 -0.00020 -0.01201 -0.01215 1.79642 A8 1.82232 0.00418 -0.00013 -0.01520 -0.01559 1.80673 A9 2.31805 -0.02597 0.00059 0.02779 0.02835 2.34640 A10 1.81316 -0.00221 0.00013 -0.00388 -0.00383 1.80933 A11 1.84149 0.00572 -0.00015 -0.01123 -0.01125 1.83024 A12 1.80792 0.01091 -0.00029 0.00861 0.00824 1.81616 A13 1.82354 0.00713 -0.00005 -0.00481 -0.00480 1.81874 A14 1.86852 0.00111 0.00005 -0.01002 -0.00986 1.85866 A15 2.27053 -0.01980 -0.00023 -0.02027 -0.02046 2.25007 A16 1.81065 -0.00101 -0.00013 -0.00560 -0.00598 1.80467 A17 1.82929 0.00407 0.00023 0.01644 0.01656 1.84585 A18 1.81568 0.01133 0.00013 0.02597 0.02601 1.84169 A19 2.30873 -0.00570 -0.00071 -0.05826 -0.05914 2.24959 A20 1.91150 0.00420 0.00032 0.03574 0.03589 1.94739 A21 2.06255 0.00148 0.00038 0.02344 0.02365 2.08620 A22 2.11376 -0.00104 0.00027 0.01649 0.01667 2.13042 A23 2.14145 0.00090 -0.00038 -0.03320 -0.03368 2.10777 A24 2.02771 0.00013 0.00011 0.01726 0.01728 2.04499 D1 0.01827 0.00024 0.00007 -0.01918 -0.01908 -0.00082 D2 3.11440 -0.00075 -0.00003 -0.00388 -0.00394 3.11046 D3 -3.12264 0.00238 0.00000 0.00739 0.00742 -3.11522 D4 -0.02651 0.00139 -0.00009 0.02269 0.02257 -0.00394 D5 2.40375 0.00073 0.00057 0.02772 0.02817 2.43192 D6 -1.98581 0.00358 0.00058 0.01408 0.01477 -1.97104 D7 0.18992 0.00242 0.00051 0.03507 0.03552 0.22544 D8 -0.78082 -0.00019 0.00047 0.04189 0.04230 -0.73852 D9 1.11281 0.00265 0.00049 0.02825 0.02890 1.14171 D10 -2.99464 0.00150 0.00042 0.04924 0.04964 -2.94500 D11 2.38920 0.00187 0.00068 0.10779 0.10842 2.49762 D12 -1.98064 0.00416 0.00053 0.09570 0.09611 -1.88453 D13 0.22097 0.00447 0.00058 0.10552 0.10602 0.32699 D14 0.18692 0.00218 0.00063 0.11504 0.11569 0.30261 D15 2.10027 0.00446 0.00049 0.10295 0.10338 2.20365 D16 -1.98131 0.00477 0.00054 0.11276 0.11329 -1.86802 D17 -1.71309 -0.00150 0.00067 0.11999 0.12079 -1.59230 D18 0.20026 0.00078 0.00052 0.10790 0.10848 0.30874 D19 2.40186 0.00109 0.00058 0.11771 0.11839 2.52025 D20 0.12861 0.00272 0.00064 -0.05742 -0.05675 0.07185 D21 -3.04538 0.00191 0.00053 -0.02086 -0.02031 -3.06569 D22 -2.03741 0.00420 0.00065 -0.05145 -0.05064 -2.08805 D23 1.07179 0.00339 0.00053 -0.01489 -0.01419 1.05760 D24 2.34993 -0.00026 0.00068 -0.06057 -0.06008 2.28985 D25 -0.82405 -0.00106 0.00056 -0.02401 -0.02364 -0.84769 D26 3.12435 -0.00051 -0.00005 0.01799 0.01794 -3.14089 D27 0.00845 0.00040 0.00000 -0.00901 -0.00902 -0.00057 D28 0.01740 0.00033 0.00008 -0.02110 -0.02102 -0.00363 D29 -3.09851 0.00124 0.00012 -0.04811 -0.04798 3.13670 Item Value Threshold Converged? Maximum Force 0.028582 0.000450 NO RMS Force 0.007436 0.000300 NO Maximum Displacement 0.287567 0.001800 NO RMS Displacement 0.087159 0.001200 NO Predicted change in Energy=-2.470979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.628328 -1.155726 -1.890710 2 6 0 3.558695 -0.719144 -0.650772 3 1 0 4.580122 -1.196623 -2.390702 4 1 0 2.764462 -1.464097 -2.468811 5 1 0 4.497720 -0.422124 -0.205382 6 6 0 2.436215 -0.481672 0.364724 7 1 0 2.870423 -0.835728 1.293642 8 1 0 2.424291 0.598262 0.482153 9 6 0 0.909671 -0.894352 0.446600 10 1 0 0.744657 -1.098155 1.501374 11 1 0 0.335874 0.010840 0.272441 12 6 0 0.181067 -1.984172 -0.300198 13 6 0 0.661586 -2.875233 -1.125096 14 1 0 -0.878532 -1.973259 -0.085608 15 1 0 0.034704 -3.609582 -1.602083 16 1 0 1.708702 -2.901237 -1.355558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316396 0.000000 3 H 1.075908 2.073320 0.000000 4 H 1.084232 2.119204 1.836917 0.000000 5 H 2.033308 1.080907 2.319970 3.035292 0.000000 6 C 2.638648 1.532183 3.563687 3.016923 2.139712 7 H 3.288908 2.065927 4.077709 3.816036 2.250830 8 H 3.186951 2.075079 4.015286 3.616245 2.411016 9 C 3.594778 2.872673 4.649071 3.502068 3.677251 10 H 4.452539 3.562891 5.465231 4.469440 4.177980 11 H 4.108571 3.431002 5.154022 3.948157 4.211500 12 C 3.885828 3.623751 4.933774 3.412813 4.591565 13 C 3.513463 3.642381 4.446843 2.866873 4.645378 14 H 4.923266 4.645557 5.976080 4.382957 5.596825 15 H 4.361061 4.655979 5.206258 3.578534 5.659432 16 H 2.649181 2.946308 3.496038 2.102221 3.904808 6 7 8 9 10 6 C 0.000000 7 H 1.084795 0.000000 8 H 1.086365 1.707008 0.000000 9 C 1.583460 2.136695 2.126789 0.000000 10 H 2.129177 2.151953 2.595729 1.086882 0.000000 11 H 2.159287 2.860677 2.179571 1.085793 1.705066 12 C 2.790219 3.330449 3.509001 1.508734 2.085263 13 C 3.331367 3.858605 4.213732 2.540800 3.172263 14 H 3.662675 4.153429 4.224182 2.155216 2.432912 15 H 4.406746 4.911292 5.268787 3.512142 4.054965 16 H 3.056623 3.554460 4.016932 2.813150 3.513197 11 12 13 14 15 11 H 0.000000 12 C 2.081334 0.000000 13 C 3.223137 1.305888 0.000000 14 H 2.353642 1.081166 2.065444 0.000000 15 H 4.088031 2.087650 1.076925 2.410653 0.000000 16 H 3.607663 2.070860 1.072493 3.027821 1.834338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905160 1.112675 0.249033 2 6 0 1.766568 -0.138143 -0.137160 3 1 0 2.854577 1.605715 0.134597 4 1 0 1.112155 1.690859 0.709908 5 1 0 2.649016 -0.598758 -0.558444 6 6 0 0.635242 -1.171225 -0.116445 7 1 0 0.732636 -1.657168 -1.081408 8 1 0 0.988970 -1.921145 0.585470 9 6 0 -0.924448 -1.102173 0.148031 10 1 0 -1.344998 -1.824819 -0.546399 11 1 0 -1.092995 -1.558462 1.118773 12 6 0 -1.841941 0.094549 0.099662 13 6 0 -1.567443 1.324892 -0.241294 14 1 0 -2.847525 -0.162913 0.402043 15 1 0 -2.314933 2.100127 -0.235329 16 1 0 -0.575724 1.603115 -0.540171 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0984059 2.4303493 1.7202520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7374222305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.000537 -0.001612 0.021144 Ang= -2.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722975. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655707817 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014297169 -0.000671030 -0.005568269 2 6 -0.002878631 -0.004439357 -0.002412658 3 1 -0.002073879 -0.000511623 -0.000048690 4 1 0.007354900 0.003346763 0.005341854 5 1 -0.002001514 -0.000026759 0.000892988 6 6 0.006185573 -0.001457171 0.008155199 7 1 0.000485836 -0.001596656 0.001077643 8 1 -0.000315043 0.001536301 0.001031511 9 6 -0.003494284 0.008770284 -0.002013909 10 1 0.000611669 -0.000396620 0.000976126 11 1 0.000322731 0.001364307 -0.003159003 12 6 0.000198243 0.005308422 0.001883430 13 6 0.008117198 -0.008537555 -0.007491804 14 1 0.002510063 -0.001048417 -0.000555948 15 1 0.001359305 0.001926782 0.001574492 16 1 -0.002084999 -0.003567670 0.000317038 ------------------------------------------------------------------- Cartesian Forces: Max 0.014297169 RMS 0.004216661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036112671 RMS 0.007280415 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.60D-03 DEPred=-2.47D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.2000D+00 1.1427D+00 Trust test= 1.05D+00 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00244 0.00823 0.01454 0.01655 Eigenvalues --- 0.02149 0.02431 0.03068 0.03069 0.03163 Eigenvalues --- 0.03402 0.04930 0.05356 0.11589 0.12581 Eigenvalues --- 0.13793 0.14467 0.15315 0.15909 0.15989 Eigenvalues --- 0.16124 0.16319 0.17129 0.19677 0.21892 Eigenvalues --- 0.25794 0.28153 0.28651 0.32341 0.33786 Eigenvalues --- 0.33873 0.34016 0.34840 0.35575 0.36860 Eigenvalues --- 0.37229 0.37269 0.37291 0.55355 0.62737 Eigenvalues --- 0.93970 17.44798 RFO step: Lambda=-2.13867624D-03 EMin= 1.98000404D-03 Quartic linear search produced a step of 0.21197. Iteration 1 RMS(Cart)= 0.06337703 RMS(Int)= 0.00222933 Iteration 2 RMS(Cart)= 0.00657408 RMS(Int)= 0.00005017 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00004957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48763 -0.00094 -0.00808 -0.00451 -0.01260 2.47503 R2 2.03317 -0.00179 -0.00007 -0.00158 -0.00165 2.03152 R3 2.04890 -0.00966 -0.00441 -0.01647 -0.02088 2.02802 R4 2.04262 -0.00138 -0.00017 -0.00074 -0.00091 2.04171 R5 2.89541 -0.00863 -0.00120 -0.00495 -0.00614 2.88926 R6 2.04997 0.00164 -0.00024 0.00354 0.00330 2.05327 R7 2.05293 0.00164 -0.00013 0.00328 0.00315 2.05608 R8 2.99231 -0.00870 -0.00111 -0.00449 -0.00560 2.98671 R9 2.05391 0.00093 0.00094 0.00264 0.00358 2.05749 R10 2.05185 0.00147 0.00074 0.00441 0.00516 2.05701 R11 2.85109 0.00151 -0.00253 -0.00158 -0.00410 2.84699 R12 2.46777 0.01320 0.00192 0.00736 0.00928 2.47705 R13 2.04311 -0.00258 -0.00117 -0.00631 -0.00749 2.03562 R14 2.03509 -0.00280 -0.00094 -0.00574 -0.00668 2.02841 R15 2.02672 -0.00202 0.00559 -0.00454 0.00106 2.02777 A1 2.09108 0.00188 -0.00075 -0.00496 -0.00580 2.08528 A2 2.15844 -0.00143 -0.00062 0.01543 0.01472 2.17316 A3 2.03337 -0.00046 0.00130 -0.00983 -0.00862 2.02474 A4 2.01895 0.00945 -0.00322 -0.00382 -0.00707 2.01188 A5 2.36662 -0.01549 0.00383 0.01837 0.02217 2.38878 A6 1.89732 0.00601 -0.00053 -0.01432 -0.01487 1.88244 A7 1.79642 0.01336 -0.00258 0.00729 0.00474 1.80116 A8 1.80673 0.01022 -0.00330 0.00164 -0.00178 1.80495 A9 2.34640 -0.03611 0.00601 -0.01315 -0.00718 2.33922 A10 1.80933 -0.00300 -0.00081 -0.00312 -0.00393 1.80541 A11 1.83024 0.00974 -0.00238 0.01347 0.01113 1.84137 A12 1.81616 0.01094 0.00175 -0.00505 -0.00337 1.81279 A13 1.81874 0.00763 -0.00102 -0.00839 -0.00939 1.80936 A14 1.85866 0.00531 -0.00209 0.00672 0.00471 1.86336 A15 2.25007 -0.02351 -0.00434 -0.01133 -0.01565 2.23442 A16 1.80467 -0.00119 -0.00127 0.00156 0.00019 1.80487 A17 1.84585 0.00559 0.00351 0.00973 0.01310 1.85895 A18 1.84169 0.00955 0.00551 0.00387 0.00937 1.85106 A19 2.24959 0.00021 -0.01254 0.00121 -0.01138 2.23821 A20 1.94739 0.00073 0.00761 0.00551 0.01307 1.96046 A21 2.08620 -0.00094 0.00501 -0.00673 -0.00176 2.08444 A22 2.13042 -0.00248 0.00353 -0.00242 0.00109 2.13151 A23 2.10777 0.00419 -0.00714 -0.00197 -0.00913 2.09864 A24 2.04499 -0.00171 0.00366 0.00439 0.00803 2.05302 D1 -0.00082 0.00073 -0.00404 -0.00491 -0.00895 -0.00977 D2 3.11046 -0.00040 -0.00083 0.00636 0.00553 3.11599 D3 -3.11522 0.00102 0.00157 -0.03392 -0.03234 3.13562 D4 -0.00394 -0.00012 0.00478 -0.02265 -0.01786 -0.02180 D5 2.43192 -0.00021 0.00597 -0.09998 -0.09403 2.33789 D6 -1.97104 0.00417 0.00313 -0.10044 -0.09729 -2.06833 D7 0.22544 0.00087 0.00753 -0.12009 -0.11256 0.11288 D8 -0.73852 -0.00121 0.00897 -0.08917 -0.08023 -0.81875 D9 1.14171 0.00316 0.00613 -0.08963 -0.08349 1.05822 D10 -2.94500 -0.00014 0.01052 -0.10928 -0.09875 -3.04375 D11 2.49762 0.00119 0.02298 0.14416 0.16717 2.66479 D12 -1.88453 0.00488 0.02037 0.14502 0.16534 -1.71918 D13 0.32699 0.00395 0.02247 0.14851 0.17092 0.49791 D14 0.30261 0.00162 0.02452 0.12621 0.15078 0.45339 D15 2.20365 0.00532 0.02191 0.12706 0.14895 2.35260 D16 -1.86802 0.00439 0.02401 0.13055 0.15452 -1.71349 D17 -1.59230 -0.00253 0.02560 0.12670 0.15239 -1.43991 D18 0.30874 0.00116 0.02300 0.12755 0.15056 0.45930 D19 2.52025 0.00024 0.02510 0.13104 0.15614 2.67639 D20 0.07185 0.00226 -0.01203 -0.10940 -0.12146 -0.04961 D21 -3.06569 0.00080 -0.00431 -0.10789 -0.11221 3.10529 D22 -2.08805 0.00456 -0.01073 -0.09767 -0.10830 -2.19635 D23 1.05760 0.00310 -0.00301 -0.09616 -0.09904 0.95855 D24 2.28985 -0.00008 -0.01273 -0.10475 -0.11759 2.17226 D25 -0.84769 -0.00155 -0.00501 -0.10324 -0.10833 -0.95602 D26 -3.14089 -0.00096 0.00380 -0.00363 0.00015 -3.14073 D27 -0.00057 0.00110 -0.00191 -0.00211 -0.00404 -0.00461 D28 -0.00363 0.00061 -0.00446 -0.00521 -0.00965 -0.01328 D29 3.13670 0.00266 -0.01017 -0.00369 -0.01384 3.12285 Item Value Threshold Converged? Maximum Force 0.036113 0.000450 NO RMS Force 0.007280 0.000300 NO Maximum Displacement 0.229922 0.001800 NO RMS Displacement 0.063454 0.001200 NO Predicted change in Energy=-1.530269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.621112 -1.138334 -1.901927 2 6 0 3.539721 -0.718707 -0.663913 3 1 0 4.575343 -1.143728 -2.397016 4 1 0 2.787766 -1.485074 -2.482463 5 1 0 4.474446 -0.408507 -0.219634 6 6 0 2.437222 -0.519539 0.376501 7 1 0 2.862384 -0.957398 1.275442 8 1 0 2.468970 0.549486 0.576478 9 6 0 0.896436 -0.868285 0.424754 10 1 0 0.692768 -0.987384 1.487661 11 1 0 0.360079 0.042737 0.165447 12 6 0 0.176415 -1.989980 -0.277456 13 6 0 0.668755 -2.874262 -1.110426 14 1 0 -0.873575 -2.015380 -0.038194 15 1 0 0.060796 -3.637307 -1.557985 16 1 0 1.709349 -2.850343 -1.371257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309729 0.000000 3 H 1.075035 2.063202 0.000000 4 H 1.073180 2.111843 1.821882 0.000000 5 H 2.022607 1.080426 2.300374 3.020643 0.000000 6 C 2.641163 1.528933 3.557186 3.037897 2.125556 7 H 3.271709 2.068056 4.056587 3.795506 2.266115 8 H 3.212267 2.072050 4.018140 3.687573 2.360822 9 C 3.593081 2.862608 4.644633 3.522708 3.664531 10 H 4.481885 3.578631 5.494502 4.516481 4.189397 11 H 4.037734 3.373093 5.073694 3.903755 4.156913 12 C 3.902582 3.616257 4.955729 3.454873 4.580118 13 C 3.515157 3.617767 4.462230 2.881412 4.621336 14 H 4.944181 4.642205 6.001211 4.434083 5.587155 15 H 4.363371 4.628229 5.225232 3.594875 5.629977 16 H 2.620577 2.897321 3.489791 2.064394 3.864526 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 1.088032 1.707052 0.000000 9 C 1.580498 2.143960 2.122724 0.000000 10 H 2.120536 2.180176 2.519349 1.088778 0.000000 11 H 2.162226 2.914428 2.207524 1.088522 1.708825 12 C 2.775087 3.269886 3.526174 1.506562 2.094626 13 C 3.298962 3.765467 4.220009 2.536249 3.211066 14 H 3.656623 4.099068 4.257813 2.159419 2.416287 15 H 4.371511 4.801991 5.280575 3.506712 4.086250 16 H 3.002850 3.452209 3.991182 2.795539 3.560543 11 12 13 14 15 11 H 0.000000 12 C 2.088501 0.000000 13 C 3.198753 1.310798 0.000000 14 H 2.408157 1.077205 2.065464 0.000000 15 H 4.074618 2.089691 1.073387 2.411112 0.000000 16 H 3.542866 2.070389 1.073052 3.024188 1.836274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924754 1.088592 0.259068 2 6 0 1.753118 -0.149610 -0.131811 3 1 0 2.893167 1.544918 0.160869 4 1 0 1.155722 1.703733 0.685574 5 1 0 2.628912 -0.628307 -0.545518 6 6 0 0.609542 -1.164183 -0.154406 7 1 0 0.664364 -1.577505 -1.157769 8 1 0 0.977556 -1.973390 0.472940 9 6 0 -0.931565 -1.090092 0.188337 10 1 0 -1.371011 -1.868856 -0.432833 11 1 0 -1.047428 -1.477771 1.198862 12 6 0 -1.847418 0.102232 0.091865 13 6 0 -1.545330 1.332054 -0.246473 14 1 0 -2.863426 -0.139802 0.355529 15 1 0 -2.282304 2.111636 -0.282269 16 1 0 -0.534149 1.591387 -0.494866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1367829 2.4320037 1.7298142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1236918871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000011 -0.001347 0.005323 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657725373 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007926174 -0.003506232 -0.009915258 2 6 -0.001195770 0.000810201 0.006406849 3 1 -0.001170254 -0.000718615 -0.000398515 4 1 0.000067451 0.002830998 0.001288770 5 1 -0.001186775 0.000862656 0.000717950 6 6 0.004125903 -0.003539922 0.009535563 7 1 -0.000080259 -0.002457653 0.000098198 8 1 -0.000874589 0.000490231 0.001008760 9 6 -0.002733620 0.013529138 -0.002613485 10 1 0.000287691 -0.000598700 -0.000467059 11 1 0.000575682 -0.000293780 -0.003250235 12 6 0.005112441 -0.000959262 -0.001455443 13 6 0.007534332 -0.001301087 -0.002280904 14 1 0.000052125 -0.000540136 0.000615540 15 1 0.000103965 0.000493905 0.000002899 16 1 -0.002692149 -0.005101743 0.000706369 ------------------------------------------------------------------- Cartesian Forces: Max 0.013529138 RMS 0.003807991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034004919 RMS 0.006935690 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.02D-03 DEPred=-1.53D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.9219D+00 1.7931D+00 Trust test= 1.32D+00 RLast= 5.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00245 0.00865 0.01457 0.01664 Eigenvalues --- 0.02178 0.02479 0.03067 0.03075 0.03164 Eigenvalues --- 0.03937 0.04935 0.05436 0.11632 0.12681 Eigenvalues --- 0.13454 0.14427 0.15350 0.15924 0.15984 Eigenvalues --- 0.16054 0.16278 0.16962 0.19104 0.22004 Eigenvalues --- 0.26835 0.28149 0.28800 0.33540 0.33869 Eigenvalues --- 0.33913 0.34021 0.34741 0.36796 0.37176 Eigenvalues --- 0.37232 0.37251 0.42414 0.56980 0.79275 Eigenvalues --- 0.93386 15.28140 RFO step: Lambda=-3.02311019D-03 EMin= 4.41773841D-04 Quartic linear search produced a step of 1.81039. Iteration 1 RMS(Cart)= 0.10876516 RMS(Int)= 0.08523154 Iteration 2 RMS(Cart)= 0.12077786 RMS(Int)= 0.01102730 Iteration 3 RMS(Cart)= 0.02656835 RMS(Int)= 0.00028137 Iteration 4 RMS(Cart)= 0.00026889 RMS(Int)= 0.00024213 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47503 0.00842 -0.02281 0.02458 0.00177 2.47680 R2 2.03152 -0.00085 -0.00299 -0.00102 -0.00400 2.02752 R3 2.02802 -0.00166 -0.03781 0.01869 -0.01912 2.00890 R4 2.04171 -0.00048 -0.00165 -0.00162 -0.00326 2.03845 R5 2.88926 -0.00697 -0.01112 0.00950 -0.00163 2.88764 R6 2.05327 0.00104 0.00598 0.00248 0.00846 2.06173 R7 2.05608 0.00064 0.00570 0.00099 0.00669 2.06277 R8 2.98671 -0.00945 -0.01014 -0.00339 -0.01353 2.97318 R9 2.05749 -0.00044 0.00648 -0.00189 0.00459 2.06208 R10 2.05701 0.00024 0.00934 0.00035 0.00968 2.06669 R11 2.84699 0.00181 -0.00743 -0.01002 -0.01745 2.82954 R12 2.47705 0.00684 0.01680 -0.01058 0.00621 2.48326 R13 2.03562 0.00010 -0.01355 0.00213 -0.01142 2.02420 R14 2.02841 -0.00041 -0.01210 0.00076 -0.01134 2.01707 R15 2.02777 -0.00290 0.00191 -0.00753 -0.00561 2.02216 A1 2.08528 0.00245 -0.01051 0.00077 -0.00992 2.07535 A2 2.17316 -0.00268 0.02665 0.00388 0.03034 2.20350 A3 2.02474 0.00022 -0.01561 -0.00472 -0.02051 2.00423 A4 2.01188 0.01027 -0.01280 0.00176 -0.01122 2.00065 A5 2.38878 -0.01779 0.04013 0.01253 0.05248 2.44127 A6 1.88244 0.00751 -0.02693 -0.01419 -0.04130 1.84115 A7 1.80116 0.01322 0.00858 -0.00658 0.00200 1.80316 A8 1.80495 0.00959 -0.00323 0.01196 0.00847 1.81342 A9 2.33922 -0.03400 -0.01299 0.00350 -0.00961 2.32961 A10 1.80541 -0.00243 -0.00711 -0.00365 -0.01061 1.79479 A11 1.84137 0.00884 0.02016 0.00166 0.02191 1.86328 A12 1.81279 0.00984 -0.00610 -0.00861 -0.01482 1.79796 A13 1.80936 0.00781 -0.01700 -0.01025 -0.02731 1.78205 A14 1.86336 0.00503 0.00852 0.01677 0.02573 1.88910 A15 2.23442 -0.02131 -0.02834 -0.00773 -0.03614 2.19828 A16 1.80487 -0.00101 0.00035 0.00422 0.00449 1.80936 A17 1.85895 0.00384 0.02372 0.00398 0.02663 1.88558 A18 1.85106 0.00864 0.01696 -0.00477 0.01231 1.86337 A19 2.23821 0.00238 -0.02059 -0.01440 -0.03529 2.20292 A20 1.96046 -0.00115 0.02366 0.00558 0.02894 1.98940 A21 2.08444 -0.00121 -0.00319 0.00853 0.00506 2.08950 A22 2.13151 -0.00281 0.00197 0.00494 0.00690 2.13841 A23 2.09864 0.00545 -0.01653 -0.00781 -0.02435 2.07428 A24 2.05302 -0.00263 0.01454 0.00289 0.01742 2.07045 D1 -0.00977 0.00098 -0.01621 -0.00103 -0.01733 -0.02710 D2 3.11599 -0.00037 0.01001 0.00817 0.01827 3.13426 D3 3.13562 0.00252 -0.05856 0.02149 -0.03716 3.09847 D4 -0.02180 0.00117 -0.03234 0.03069 -0.00156 -0.02336 D5 2.33789 -0.00011 -0.17023 -0.03143 -0.20163 2.13625 D6 -2.06833 0.00464 -0.17613 -0.03365 -0.20969 -2.27802 D7 0.11288 0.00134 -0.20377 -0.02875 -0.23245 -0.11957 D8 -0.81875 -0.00135 -0.14524 -0.02260 -0.16794 -0.98669 D9 1.05822 0.00340 -0.15114 -0.02482 -0.17600 0.88222 D10 -3.04375 0.00009 -0.17878 -0.01992 -0.19876 3.04067 D11 2.66479 0.00128 0.30265 0.12662 0.42968 3.09447 D12 -1.71918 0.00511 0.29933 0.13320 0.43240 -1.28678 D13 0.49791 0.00436 0.30943 0.13835 0.44736 0.94527 D14 0.45339 0.00190 0.27297 0.13207 0.40543 0.85883 D15 2.35260 0.00572 0.26965 0.13865 0.40816 2.76076 D16 -1.71349 0.00498 0.27975 0.14380 0.42312 -1.29038 D17 -1.43991 -0.00224 0.27589 0.13871 0.41516 -1.02475 D18 0.45930 0.00158 0.27257 0.14529 0.41789 0.87719 D19 2.67639 0.00084 0.28267 0.15044 0.43285 3.10923 D20 -0.04961 0.00256 -0.21989 -0.08334 -0.30356 -0.35316 D21 3.10529 0.00108 -0.20313 -0.05700 -0.26024 2.84505 D22 -2.19635 0.00461 -0.19607 -0.06543 -0.26112 -2.45747 D23 0.95855 0.00312 -0.17931 -0.03909 -0.21781 0.74074 D24 2.17226 0.00055 -0.21288 -0.06980 -0.28306 1.88920 D25 -0.95602 -0.00093 -0.19612 -0.04347 -0.23975 -1.19577 D26 -3.14073 -0.00056 0.00028 0.02673 0.02684 -3.11389 D27 -0.00461 0.00192 -0.00732 0.02985 0.02238 0.01777 D28 -0.01328 0.00102 -0.01747 -0.00128 -0.01859 -0.03187 D29 3.12285 0.00350 -0.02506 0.00184 -0.02306 3.09979 Item Value Threshold Converged? Maximum Force 0.034005 0.000450 NO RMS Force 0.006936 0.000300 NO Maximum Displacement 0.588640 0.001800 NO RMS Displacement 0.180185 0.001200 NO Predicted change in Energy=-4.319924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.674133 -1.035502 -1.950059 2 6 0 3.524881 -0.704183 -0.690773 3 1 0 4.646383 -0.953290 -2.396287 4 1 0 2.915107 -1.402017 -2.597860 5 1 0 4.432153 -0.392905 -0.197259 6 6 0 2.432880 -0.625703 0.375238 7 1 0 2.811798 -1.268893 1.170889 8 1 0 2.548809 0.374710 0.796263 9 6 0 0.871615 -0.817345 0.341803 10 1 0 0.603605 -0.695691 1.392568 11 1 0 0.429494 0.058841 -0.140786 12 6 0 0.144000 -2.014570 -0.186603 13 6 0 0.623725 -2.908623 -1.021680 14 1 0 -0.875868 -2.080850 0.134121 15 1 0 0.042507 -3.728879 -1.380405 16 1 0 1.632764 -2.807103 -1.363158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310667 0.000000 3 H 1.072916 2.056356 0.000000 4 H 1.063062 2.120325 1.799807 0.000000 5 H 2.014902 1.078700 2.279397 3.013739 0.000000 6 C 2.667518 1.528072 3.562059 3.110389 2.092616 7 H 3.246291 2.071996 4.023687 3.772514 2.294501 8 H 3.285930 2.080385 4.044228 3.848507 2.263471 9 C 3.626891 2.849357 4.665243 3.627578 3.626040 10 H 4.551568 3.588068 5.546696 4.665346 4.156562 11 H 3.872820 3.235136 4.888133 3.788085 4.028466 12 C 4.065735 3.660828 5.126449 3.724033 4.584558 13 C 3.698035 3.658655 4.679172 3.163011 4.638171 14 H 5.112639 4.684256 6.178156 4.721866 5.579790 15 H 4.557137 4.663829 5.470976 3.892083 5.638931 16 H 2.765902 2.907659 3.685903 2.267853 3.876113 6 7 8 9 10 6 C 0.000000 7 H 1.091023 0.000000 8 H 1.091572 1.706147 0.000000 9 C 1.573338 2.157681 2.107251 0.000000 10 H 2.094303 2.292121 2.298947 1.091208 0.000000 11 H 2.179090 3.026341 2.338660 1.093647 1.717790 12 C 2.735615 3.084796 3.529560 1.497326 2.108189 13 C 3.230502 3.504817 4.217955 2.508781 3.275068 14 H 3.622624 3.915743 4.265750 2.166397 2.385623 15 H 4.292535 4.497733 5.278151 3.482880 4.147823 16 H 2.901847 3.190237 3.952996 2.728623 3.620947 11 12 13 14 15 11 H 0.000000 12 C 2.093475 0.000000 13 C 3.101539 1.314086 0.000000 14 H 2.521472 1.071161 2.066365 0.000000 15 H 4.004152 2.091487 1.067388 2.419339 0.000000 16 H 3.340013 2.056408 1.070081 3.010403 1.838174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060121 1.017658 0.289140 2 6 0 1.750185 -0.179541 -0.145031 3 1 0 3.073134 1.357940 0.193433 4 1 0 1.393258 1.718919 0.729171 5 1 0 2.567438 -0.719335 -0.597041 6 6 0 0.541884 -1.109596 -0.245089 7 1 0 0.470925 -1.315176 -1.314216 8 1 0 0.905025 -2.055852 0.160196 9 6 0 -0.931693 -1.032525 0.300826 10 1 0 -1.375268 -1.941488 -0.108760 11 1 0 -0.907789 -1.219384 1.378127 12 6 0 -1.893574 0.093345 0.079047 13 6 0 -1.583451 1.323246 -0.264450 14 1 0 -2.914838 -0.160793 0.278598 15 1 0 -2.318092 2.088417 -0.383332 16 1 0 -0.554620 1.571225 -0.422835 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3730888 2.2977592 1.7073493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7460749005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.000369 -0.007734 0.010468 Ang= -1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.660698899 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004194765 -0.002670625 -0.004753841 2 6 0.001644584 0.005162272 0.009688941 3 1 0.001009770 -0.000902787 -0.000460073 4 1 -0.009469006 0.000500212 -0.001594710 5 1 0.001884816 0.001761576 -0.000948671 6 6 -0.000457939 -0.007855496 0.011390436 7 1 -0.002932085 -0.002701282 -0.001550235 8 1 -0.000708223 -0.000944954 -0.002248437 9 6 0.000917933 0.023157640 -0.001874269 10 1 -0.001159134 -0.002137162 -0.002259642 11 1 0.003126879 -0.001844667 -0.001254380 12 6 0.008242482 -0.007758310 -0.006190529 13 6 0.005568344 0.006336569 0.003197812 14 1 -0.003410820 -0.000589018 0.002737550 15 1 -0.001569479 -0.002766967 -0.002024455 16 1 0.001506643 -0.006747001 -0.001855498 ------------------------------------------------------------------- Cartesian Forces: Max 0.023157640 RMS 0.005377788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004427 RMS 0.008998660 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.97D-03 DEPred=-4.32D-03 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.51D+00 DXNew= 3.0156D+00 4.5356D+00 Trust test= 6.88D-01 RLast= 1.51D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00250 0.01094 0.01463 0.01691 Eigenvalues --- 0.02303 0.02772 0.03069 0.03083 0.03221 Eigenvalues --- 0.04173 0.04951 0.05450 0.11327 0.12561 Eigenvalues --- 0.13190 0.14355 0.15231 0.15860 0.15997 Eigenvalues --- 0.16104 0.16243 0.17008 0.19273 0.22009 Eigenvalues --- 0.26873 0.28204 0.28839 0.33499 0.33865 Eigenvalues --- 0.33887 0.34046 0.34617 0.36775 0.37148 Eigenvalues --- 0.37237 0.37238 0.44262 0.57493 0.69122 Eigenvalues --- 0.94155 13.50386 RFO step: Lambda=-2.51296635D-03 EMin= 1.18331858D-03 Quartic linear search produced a step of -0.04308. Iteration 1 RMS(Cart)= 0.07172979 RMS(Int)= 0.00289594 Iteration 2 RMS(Cart)= 0.00394916 RMS(Int)= 0.00005415 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00005362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47680 0.00588 -0.00008 -0.00518 -0.00525 2.47155 R2 2.02752 0.00104 0.00017 0.00337 0.00354 2.03106 R3 2.00890 0.00756 0.00082 -0.00899 -0.00817 2.00073 R4 2.03845 0.00166 0.00014 0.00469 0.00483 2.04328 R5 2.88764 -0.00807 0.00007 -0.00196 -0.00189 2.88574 R6 2.06173 -0.00056 -0.00036 -0.00044 -0.00081 2.06093 R7 2.06277 -0.00181 -0.00029 -0.00358 -0.00386 2.05891 R8 2.97318 -0.01385 0.00058 -0.01546 -0.01488 2.95830 R9 2.06208 -0.00213 -0.00020 -0.00431 -0.00450 2.05758 R10 2.06669 -0.00219 -0.00042 -0.00308 -0.00350 2.06319 R11 2.82954 0.00565 0.00075 0.02527 0.02602 2.85556 R12 2.48326 0.00461 -0.00027 0.00330 0.00303 2.48630 R13 2.02420 0.00410 0.00049 0.00684 0.00733 2.03153 R14 2.01707 0.00366 0.00049 0.00669 0.00718 2.02425 R15 2.02216 0.00137 0.00024 -0.00696 -0.00672 2.01544 A1 2.07535 0.00388 0.00043 0.00574 0.00613 2.08149 A2 2.20350 -0.00709 -0.00131 0.00019 -0.00115 2.20235 A3 2.00423 0.00323 0.00088 -0.00573 -0.00488 1.99935 A4 2.00065 0.01373 0.00048 0.00690 0.00739 2.00804 A5 2.44127 -0.03052 -0.00226 -0.02158 -0.02384 2.41743 A6 1.84115 0.01679 0.00178 0.01465 0.01644 1.85758 A7 1.80316 0.01647 -0.00009 0.01278 0.01242 1.81558 A8 1.81342 0.01069 -0.00036 0.00028 -0.00009 1.81333 A9 2.32961 -0.04000 0.00041 -0.01794 -0.01765 2.31196 A10 1.79479 -0.00193 0.00046 0.02509 0.02556 1.82035 A11 1.86328 0.00917 -0.00094 -0.01478 -0.01582 1.84746 A12 1.79796 0.01215 0.00064 0.00724 0.00791 1.80587 A13 1.78205 0.01118 0.00118 0.00876 0.00997 1.79202 A14 1.88910 0.00544 -0.00111 -0.01300 -0.01410 1.87499 A15 2.19828 -0.02679 0.00156 0.00399 0.00555 2.20383 A16 1.80936 -0.00182 -0.00019 0.01249 0.01236 1.82172 A17 1.88558 0.00408 -0.00115 -0.01493 -0.01604 1.86954 A18 1.86337 0.01129 -0.00053 0.00504 0.00451 1.86788 A19 2.20292 0.00275 0.00152 0.04684 0.04836 2.25129 A20 1.98940 -0.00203 -0.00125 -0.02185 -0.02309 1.96631 A21 2.08950 -0.00064 -0.00022 -0.02468 -0.02490 2.06461 A22 2.13841 -0.00335 -0.00030 -0.01354 -0.01384 2.12457 A23 2.07428 0.00821 0.00105 0.03069 0.03173 2.10602 A24 2.07045 -0.00485 -0.00075 -0.01711 -0.01787 2.05258 D1 -0.02710 0.00131 0.00075 0.01791 0.01866 -0.00845 D2 3.13426 0.00038 -0.00079 0.01990 0.01911 -3.12982 D3 3.09847 0.00286 0.00160 0.03449 0.03609 3.13456 D4 -0.02336 0.00194 0.00007 0.03648 0.03655 0.01319 D5 2.13625 -0.00214 0.00869 -0.09215 -0.08356 2.05269 D6 -2.27802 0.00469 0.00903 -0.06074 -0.05168 -2.32970 D7 -0.11957 0.00166 0.01001 -0.06501 -0.05494 -0.17451 D8 -0.98669 -0.00304 0.00723 -0.09025 -0.08311 -1.06980 D9 0.88222 0.00379 0.00758 -0.05884 -0.05123 0.83099 D10 3.04067 0.00076 0.00856 -0.06311 -0.05449 2.98618 D11 3.09447 -0.00076 -0.01851 0.03437 0.01595 3.11042 D12 -1.28678 0.00379 -0.01863 0.04747 0.02892 -1.25786 D13 0.94527 0.00169 -0.01927 0.04406 0.02488 0.97014 D14 0.85883 0.00176 -0.01747 0.05312 0.03556 0.89439 D15 2.76076 0.00630 -0.01758 0.06623 0.04853 2.80929 D16 -1.29038 0.00421 -0.01823 0.06281 0.04449 -1.24589 D17 -1.02475 -0.00399 -0.01788 0.02777 0.00991 -1.01484 D18 0.87719 0.00055 -0.01800 0.04087 0.02288 0.90006 D19 3.10923 -0.00155 -0.01865 0.03746 0.01884 3.12807 D20 -0.35316 0.00319 0.01308 -0.13515 -0.12206 -0.47522 D21 2.84505 0.00167 0.01121 -0.14066 -0.12946 2.71559 D22 -2.45747 0.00409 0.01125 -0.13585 -0.12460 -2.58206 D23 0.74074 0.00257 0.00938 -0.14136 -0.13200 0.60875 D24 1.88920 -0.00089 0.01219 -0.14578 -0.13357 1.75564 D25 -1.19577 -0.00241 0.01033 -0.15130 -0.14097 -1.33674 D26 -3.11389 -0.00037 -0.00116 0.00701 0.00587 -3.10802 D27 0.01777 0.00168 -0.00096 0.01125 0.01031 0.02807 D28 -0.03187 0.00120 0.00080 0.01307 0.01386 -0.01801 D29 3.09979 0.00325 0.00099 0.01732 0.01829 3.11809 Item Value Threshold Converged? Maximum Force 0.040004 0.000450 NO RMS Force 0.008999 0.000300 NO Maximum Displacement 0.320764 0.001800 NO RMS Displacement 0.072069 0.001200 NO Predicted change in Energy=-1.466794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.678615 -1.055461 -1.907009 2 6 0 3.542384 -0.671790 -0.664106 3 1 0 4.640731 -0.974834 -2.379246 4 1 0 2.916503 -1.451639 -2.526006 5 1 0 4.444481 -0.299900 -0.198234 6 6 0 2.446991 -0.600485 0.397484 7 1 0 2.803822 -1.259133 1.190110 8 1 0 2.550300 0.401305 0.813191 9 6 0 0.897006 -0.810273 0.332588 10 1 0 0.594245 -0.677083 1.369957 11 1 0 0.471888 0.050968 -0.186599 12 6 0 0.181777 -2.036411 -0.185527 13 6 0 0.583713 -2.912739 -1.080816 14 1 0 -0.803670 -2.147423 0.229547 15 1 0 -0.036606 -3.730817 -1.386423 16 1 0 1.545806 -2.826289 -1.532900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.307887 0.000000 3 H 1.074791 2.059103 0.000000 4 H 1.058739 2.113424 1.794949 0.000000 5 H 2.019242 1.081258 2.291476 3.013261 0.000000 6 C 2.652280 1.527070 3.558491 3.080860 2.105991 7 H 3.224730 2.080519 4.024345 3.722804 2.353590 8 H 3.285536 2.078021 4.056515 3.836371 2.258891 9 C 3.579561 2.830300 4.625645 3.558268 3.623097 10 H 4.516084 3.581754 5.524421 4.601233 4.174423 11 H 3.803563 3.190350 4.820707 3.702269 3.988074 12 C 4.019159 3.658539 5.081498 3.646715 4.602856 13 C 3.702769 3.734867 4.679828 3.108906 4.744620 14 H 5.084105 4.675926 6.149980 4.681546 5.580271 15 H 4.607754 4.763250 5.518933 3.900532 5.767420 16 H 2.797260 3.063167 3.704422 2.180535 4.070171 6 7 8 9 10 6 C 0.000000 7 H 1.090597 0.000000 8 H 1.089527 1.721451 0.000000 9 C 1.565464 2.138403 2.105299 0.000000 10 H 2.093857 2.292021 2.301969 1.088825 0.000000 11 H 2.160225 3.008256 2.332833 1.091795 1.722758 12 C 2.744628 3.061317 3.542570 1.511095 2.106522 13 C 3.317182 3.580559 4.293905 2.552689 3.317312 14 H 3.603889 3.837413 4.252737 2.165845 2.327359 15 H 4.376021 4.562431 5.348347 3.515139 4.161838 16 H 3.081026 3.384282 4.114671 2.822287 3.735122 11 12 13 14 15 11 H 0.000000 12 C 2.107444 0.000000 13 C 3.097691 1.315692 0.000000 14 H 2.575490 1.075042 2.056110 0.000000 15 H 4.000006 2.088266 1.071187 2.388908 0.000000 16 H 3.353273 2.073620 1.066526 3.014484 1.828566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999601 1.079873 0.253394 2 6 0 1.772973 -0.147716 -0.136776 3 1 0 2.994197 1.480102 0.177431 4 1 0 1.284703 1.750798 0.653032 5 1 0 2.635845 -0.671726 -0.524056 6 6 0 0.597495 -1.117229 -0.237957 7 1 0 0.512546 -1.319035 -1.306348 8 1 0 0.986485 -2.044723 0.180983 9 6 0 -0.869919 -1.059408 0.304289 10 1 0 -1.300674 -1.985534 -0.072910 11 1 0 -0.824782 -1.202160 1.385770 12 6 0 -1.876380 0.037387 0.044508 13 6 0 -1.665334 1.308274 -0.222609 14 1 0 -2.892122 -0.300977 0.141937 15 1 0 -2.474227 1.997167 -0.358844 16 1 0 -0.672586 1.689009 -0.306098 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940209 2.3069250 1.6937349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3550314718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.000844 -0.000651 -0.017601 Ang= 2.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723078. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.662228940 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830438 -0.001277488 -0.007402240 2 6 0.001001743 0.007008227 0.012039563 3 1 -0.000036590 -0.000297238 0.000397362 4 1 -0.011451273 -0.002129494 -0.002873706 5 1 0.000018579 -0.000357671 -0.001013171 6 6 0.001848034 -0.011120825 0.010363389 7 1 0.000214385 -0.000302977 -0.000817957 8 1 -0.000690517 -0.001144961 0.000137605 9 6 -0.001254542 0.016645307 -0.009157789 10 1 -0.000668681 -0.001037019 -0.001596704 11 1 0.000117335 -0.002021630 -0.001043175 12 6 0.005021857 -0.005150327 -0.001504668 13 6 0.003347789 0.005750802 0.003660885 14 1 -0.001339989 0.000042337 0.001308235 15 1 -0.000585156 -0.000736188 -0.000718615 16 1 0.003626588 -0.003870853 -0.001779016 ------------------------------------------------------------------- Cartesian Forces: Max 0.016645307 RMS 0.004903824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038703021 RMS 0.008365010 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.53D-03 DEPred=-1.47D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 5.0454D+00 1.1588D+00 Trust test= 1.04D+00 RLast= 3.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00248 0.01258 0.01452 0.01795 Eigenvalues --- 0.02421 0.02813 0.03048 0.03073 0.03302 Eigenvalues --- 0.04141 0.04966 0.05490 0.11550 0.12428 Eigenvalues --- 0.13156 0.14346 0.15129 0.15832 0.15959 Eigenvalues --- 0.16026 0.16235 0.16875 0.18856 0.22392 Eigenvalues --- 0.27138 0.28147 0.28649 0.33522 0.33870 Eigenvalues --- 0.33943 0.34027 0.34733 0.36800 0.37138 Eigenvalues --- 0.37225 0.37239 0.40650 0.55098 0.62051 Eigenvalues --- 1.00084 11.19850 RFO step: Lambda=-1.43709758D-03 EMin= 1.25627725D-03 Quartic linear search produced a step of 0.32932. Iteration 1 RMS(Cart)= 0.05220701 RMS(Int)= 0.00151399 Iteration 2 RMS(Cart)= 0.00265464 RMS(Int)= 0.00003647 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00003643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47155 0.00936 -0.00173 0.01240 0.01067 2.48222 R2 2.03106 -0.00023 0.00117 -0.00006 0.00110 2.03216 R3 2.00073 0.01072 -0.00269 0.01683 0.01414 2.01487 R4 2.04328 -0.00054 0.00159 -0.00193 -0.00034 2.04294 R5 2.88574 -0.00785 -0.00062 0.00547 0.00485 2.89059 R6 2.06093 -0.00034 -0.00027 -0.00109 -0.00136 2.05957 R7 2.05891 -0.00107 -0.00127 -0.00401 -0.00528 2.05363 R8 2.95830 -0.00902 -0.00490 0.00084 -0.00406 2.95424 R9 2.05758 -0.00146 -0.00148 -0.00473 -0.00621 2.05137 R10 2.06319 -0.00114 -0.00115 -0.00313 -0.00428 2.05891 R11 2.85556 -0.00188 0.00857 -0.00103 0.00754 2.86310 R12 2.48630 0.00040 0.00100 -0.01022 -0.00922 2.47708 R13 2.03153 0.00173 0.00241 0.00375 0.00617 2.03770 R14 2.02425 0.00111 0.00236 0.00293 0.00529 2.02954 R15 2.01544 0.00371 -0.00221 -0.00601 -0.00822 2.00722 A1 2.08149 0.00316 0.00202 -0.00037 0.00159 2.08308 A2 2.20235 -0.00674 -0.00038 -0.00085 -0.00129 2.20106 A3 1.99935 0.00358 -0.00161 0.00124 -0.00043 1.99892 A4 2.00804 0.01216 0.00243 0.00089 0.00327 2.01131 A5 2.41743 -0.02617 -0.00785 -0.01298 -0.02088 2.39654 A6 1.85758 0.01402 0.00541 0.01179 0.01715 1.87473 A7 1.81558 0.01342 0.00409 -0.00471 -0.00079 1.81479 A8 1.81333 0.01112 -0.00003 0.00605 0.00603 1.81936 A9 2.31196 -0.03870 -0.00581 -0.00611 -0.01200 2.29996 A10 1.82035 -0.00339 0.00842 0.00273 0.01115 1.83150 A11 1.84746 0.01144 -0.00521 0.00465 -0.00066 1.84680 A12 1.80587 0.01108 0.00260 -0.00054 0.00210 1.80798 A13 1.79202 0.00997 0.00328 0.00744 0.01073 1.80275 A14 1.87499 0.00802 -0.00464 0.00664 0.00199 1.87699 A15 2.20383 -0.02680 0.00183 0.00112 0.00295 2.20678 A16 1.82172 -0.00232 0.00407 -0.00011 0.00391 1.82563 A17 1.86954 0.00509 -0.00528 -0.00306 -0.00837 1.86116 A18 1.86788 0.00912 0.00148 -0.01152 -0.01004 1.85784 A19 2.25129 -0.00505 0.01593 -0.00391 0.01201 2.26330 A20 1.96631 0.00189 -0.00761 0.00106 -0.00655 1.95975 A21 2.06461 0.00320 -0.00820 0.00288 -0.00533 2.05928 A22 2.12457 -0.00200 -0.00456 0.00054 -0.00402 2.12055 A23 2.10602 0.00452 0.01045 0.00436 0.01480 2.12082 A24 2.05258 -0.00252 -0.00588 -0.00494 -0.01083 2.04175 D1 -0.00845 0.00067 0.00614 0.00146 0.00763 -0.00081 D2 -3.12982 0.00002 0.00629 0.02417 0.03043 -3.09938 D3 3.13456 0.00157 0.01189 -0.02398 -0.01207 3.12249 D4 0.01319 0.00092 0.01204 -0.00128 0.01073 0.02392 D5 2.05269 -0.00077 -0.02752 -0.00520 -0.03276 2.01994 D6 -2.32970 0.00407 -0.01702 -0.00175 -0.01877 -2.34847 D7 -0.17451 0.00123 -0.01809 -0.00050 -0.01861 -0.19312 D8 -1.06980 -0.00142 -0.02737 0.01630 -0.01107 -1.08087 D9 0.83099 0.00343 -0.01687 0.01975 0.00292 0.83391 D10 2.98618 0.00058 -0.01794 0.02100 0.00307 2.98926 D11 3.11042 -0.00053 0.00525 0.06921 0.07451 -3.09826 D12 -1.25786 0.00385 0.00952 0.07449 0.08406 -1.17381 D13 0.97014 0.00174 0.00819 0.06525 0.07346 1.04361 D14 0.89439 0.00137 0.01171 0.07733 0.08901 0.98339 D15 2.80929 0.00576 0.01598 0.08262 0.09856 2.90785 D16 -1.24589 0.00365 0.01465 0.07337 0.08796 -1.15793 D17 -1.01484 -0.00322 0.00326 0.07289 0.07617 -0.93867 D18 0.90006 0.00117 0.00753 0.07818 0.08572 0.98578 D19 3.12807 -0.00094 0.00620 0.06893 0.07513 -3.07999 D20 -0.47522 0.00243 -0.04020 -0.07699 -0.11720 -0.59243 D21 2.71559 0.00132 -0.04263 -0.07765 -0.12030 2.59529 D22 -2.58206 0.00375 -0.04103 -0.08567 -0.12667 -2.70873 D23 0.60875 0.00264 -0.04347 -0.08632 -0.12976 0.47899 D24 1.75564 -0.00001 -0.04399 -0.07896 -0.12296 1.63268 D25 -1.33674 -0.00113 -0.04642 -0.07961 -0.12605 -1.46279 D26 -3.10802 -0.00028 0.00193 0.00609 0.00803 -3.10000 D27 0.02807 0.00145 0.00339 -0.00216 0.00124 0.02931 D28 -0.01801 0.00084 0.00456 0.00672 0.01128 -0.00674 D29 3.11809 0.00257 0.00602 -0.00153 0.00449 3.12258 Item Value Threshold Converged? Maximum Force 0.038703 0.000450 NO RMS Force 0.008365 0.000300 NO Maximum Displacement 0.166876 0.001800 NO RMS Displacement 0.052864 0.001200 NO Predicted change in Energy=-8.252358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.687606 -1.030085 -1.894622 2 6 0 3.562054 -0.648412 -0.644048 3 1 0 4.650576 -0.971007 -2.369624 4 1 0 2.912437 -1.422329 -2.512752 5 1 0 4.470217 -0.293783 -0.176916 6 6 0 2.454823 -0.597017 0.410078 7 1 0 2.796285 -1.283918 1.184293 8 1 0 2.550830 0.391749 0.850660 9 6 0 0.908791 -0.804994 0.307694 10 1 0 0.564559 -0.620452 1.320533 11 1 0 0.504046 0.021947 -0.274906 12 6 0 0.198644 -2.054863 -0.170845 13 6 0 0.553988 -2.919404 -1.089829 14 1 0 -0.753741 -2.195407 0.314907 15 1 0 -0.075158 -3.749097 -1.352949 16 1 0 1.472027 -2.824932 -1.615660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313534 0.000000 3 H 1.075374 2.065565 0.000000 4 H 1.066221 2.124383 1.801473 0.000000 5 H 2.026113 1.081080 2.301984 3.025958 0.000000 6 C 2.649329 1.529636 3.562015 3.071399 2.120926 7 H 3.215369 2.081610 4.020776 3.701458 2.373880 8 H 3.294001 2.082945 4.078758 3.838512 2.282523 9 C 3.552840 2.823143 4.603971 3.514344 3.630418 10 H 4.500938 3.584039 5.516854 4.566137 4.195620 11 H 3.723614 3.152310 4.750528 3.590854 3.979924 12 C 4.024231 3.676214 5.082231 3.639959 4.620365 13 C 3.746569 3.795337 4.713402 3.135000 4.802514 14 H 5.095641 4.683895 6.157313 4.694056 5.581021 15 H 4.673845 4.831780 5.575300 3.960393 5.829466 16 H 2.864975 3.170092 3.756152 2.201556 4.179215 6 7 8 9 10 6 C 0.000000 7 H 1.089880 0.000000 8 H 1.086732 1.726099 0.000000 9 C 1.563314 2.135516 2.103163 0.000000 10 H 2.098231 2.332241 2.278289 1.085539 0.000000 11 H 2.158205 3.014780 2.364947 1.089528 1.720977 12 C 2.748296 3.029603 3.544314 1.515085 2.101342 13 C 3.355052 3.588083 4.326269 2.559235 3.330936 14 H 3.585916 3.766873 4.230910 2.167329 2.286850 15 H 4.409612 4.556302 5.375715 3.520459 4.164753 16 H 3.167508 3.459497 4.194471 2.845466 3.782124 11 12 13 14 15 11 H 0.000000 12 C 2.101723 0.000000 13 C 3.052562 1.310813 0.000000 14 H 2.616594 1.078306 2.051245 0.000000 15 H 3.964647 2.083930 1.073987 2.378271 0.000000 16 H 3.292313 2.074126 1.062177 3.012878 1.821230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989623 1.101242 0.248481 2 6 0 1.793994 -0.136834 -0.144292 3 1 0 2.968530 1.536065 0.153090 4 1 0 1.252212 1.755658 0.654428 5 1 0 2.664501 -0.635762 -0.546813 6 6 0 0.620909 -1.113732 -0.240865 7 1 0 0.515193 -1.293293 -1.310640 8 1 0 1.013529 -2.043622 0.161802 9 6 0 -0.834432 -1.053114 0.326814 10 1 0 -1.260252 -2.004615 0.023963 11 1 0 -0.766367 -1.115760 1.412407 12 6 0 -1.875704 0.004578 0.022640 13 6 0 -1.724120 1.285499 -0.210801 14 1 0 -2.879037 -0.389519 0.050141 15 1 0 -2.567568 1.929253 -0.377006 16 1 0 -0.762361 1.735762 -0.233235 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3165373 2.2772399 1.6816538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9879338085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002230 -0.001365 -0.008829 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722979. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663356580 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002281617 -0.001920547 -0.003110704 2 6 -0.001118533 0.002432905 0.004182643 3 1 -0.000663685 0.000599867 0.000362628 4 1 -0.007307967 0.000406172 0.000784957 5 1 -0.000832253 0.000120981 -0.000562969 6 6 0.003238965 -0.013314796 0.008889137 7 1 0.000588998 0.000468965 0.000414584 8 1 -0.000093354 0.000179216 0.001050894 9 6 -0.002420820 0.015309477 -0.013913023 10 1 0.000249321 -0.000388782 0.000343458 11 1 -0.000092971 0.000154117 -0.000858770 12 6 0.001970009 -0.002040819 0.006816793 13 6 0.000853904 -0.000579789 -0.001049836 14 1 0.000527533 0.000319927 -0.000169888 15 1 0.000378091 0.000576379 0.000082976 16 1 0.007004378 -0.002323273 -0.003262879 ------------------------------------------------------------------- Cartesian Forces: Max 0.015309477 RMS 0.004391391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039403803 RMS 0.008369945 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.13D-03 DEPred=-8.25D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D+00 1.2011D+00 Trust test= 1.37D+00 RLast= 4.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00248 0.01268 0.01504 0.01809 Eigenvalues --- 0.02419 0.02796 0.03063 0.03158 0.03278 Eigenvalues --- 0.04462 0.04957 0.05506 0.11668 0.12325 Eigenvalues --- 0.13016 0.14316 0.14716 0.15617 0.15961 Eigenvalues --- 0.16064 0.16247 0.16799 0.18507 0.22376 Eigenvalues --- 0.27389 0.27984 0.28574 0.33548 0.33765 Eigenvalues --- 0.33923 0.34030 0.34953 0.36641 0.37105 Eigenvalues --- 0.37231 0.37271 0.38615 0.55638 0.61414 Eigenvalues --- 0.87507 8.32499 RFO step: Lambda=-1.11440548D-03 EMin= 1.10907767D-03 Quartic linear search produced a step of 0.89345. Iteration 1 RMS(Cart)= 0.07310141 RMS(Int)= 0.00266058 Iteration 2 RMS(Cart)= 0.00626281 RMS(Int)= 0.00004910 Iteration 3 RMS(Cart)= 0.00001849 RMS(Int)= 0.00004828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48222 0.00115 0.00953 -0.00030 0.00923 2.49145 R2 2.03216 -0.00072 0.00098 0.00135 0.00234 2.03450 R3 2.01487 0.00471 0.01263 0.00264 0.01527 2.03013 R4 2.04294 -0.00090 -0.00030 0.00059 0.00029 2.04324 R5 2.89059 -0.01003 0.00433 -0.00281 0.00152 2.89211 R6 2.05957 0.00018 -0.00121 -0.00096 -0.00217 2.05740 R7 2.05363 0.00058 -0.00472 -0.00053 -0.00525 2.04838 R8 2.95424 -0.00906 -0.00363 -0.00482 -0.00845 2.94579 R9 2.05137 0.00018 -0.00555 -0.00183 -0.00738 2.04399 R10 2.05891 0.00061 -0.00383 0.00138 -0.00245 2.05646 R11 2.86310 -0.00246 0.00674 0.00314 0.00988 2.87297 R12 2.47708 0.00673 -0.00824 -0.00011 -0.00835 2.46873 R13 2.03770 -0.00058 0.00551 0.00008 0.00559 2.04329 R14 2.02954 -0.00069 0.00473 0.00179 0.00652 2.03606 R15 2.00722 0.00746 -0.00734 0.00573 -0.00161 2.00561 A1 2.08308 0.00326 0.00142 0.00314 0.00439 2.08746 A2 2.20106 -0.00703 -0.00115 -0.00680 -0.00813 2.19293 A3 1.99892 0.00379 -0.00038 0.00436 0.00380 2.00272 A4 2.01131 0.01182 0.00292 0.00523 0.00805 2.01937 A5 2.39654 -0.02366 -0.01866 -0.00841 -0.02717 2.36937 A6 1.87473 0.01185 0.01532 0.00435 0.01957 1.89430 A7 1.81479 0.01342 -0.00071 0.00179 0.00101 1.81580 A8 1.81936 0.01128 0.00539 0.00113 0.00648 1.82583 A9 2.29996 -0.03940 -0.01072 -0.00353 -0.01431 2.28565 A10 1.83150 -0.00406 0.00996 -0.00011 0.00983 1.84134 A11 1.84680 0.01174 -0.00059 0.00604 0.00538 1.85218 A12 1.80798 0.01149 0.00188 -0.00501 -0.00313 1.80484 A13 1.80275 0.00904 0.00959 -0.01078 -0.00123 1.80152 A14 1.87699 0.00810 0.00178 0.00764 0.00941 1.88640 A15 2.20678 -0.02894 0.00264 -0.00671 -0.00409 2.20269 A16 1.82563 -0.00262 0.00350 -0.00211 0.00132 1.82696 A17 1.86116 0.00713 -0.00748 0.00157 -0.00596 1.85520 A18 1.85784 0.01049 -0.00897 0.00988 0.00090 1.85874 A19 2.26330 -0.00749 0.01073 -0.00729 0.00341 2.26670 A20 1.95975 0.00343 -0.00586 0.00293 -0.00297 1.95678 A21 2.05928 0.00408 -0.00476 0.00362 -0.00118 2.05810 A22 2.12055 -0.00138 -0.00359 0.00361 0.00000 2.12056 A23 2.12082 0.00284 0.01323 -0.00174 0.01148 2.13230 A24 2.04175 -0.00144 -0.00968 -0.00175 -0.01144 2.03031 D1 -0.00081 0.00004 0.00682 -0.00161 0.00523 0.00441 D2 -3.09938 -0.00102 0.02719 -0.04425 -0.01707 -3.11645 D3 3.12249 0.00195 -0.01078 0.04746 0.03669 -3.12401 D4 0.02392 0.00089 0.00959 0.00481 0.01439 0.03831 D5 2.01994 -0.00041 -0.02927 0.00009 -0.02918 1.99076 D6 -2.34847 0.00399 -0.01677 0.00101 -0.01573 -2.36420 D7 -0.19312 0.00122 -0.01663 -0.00882 -0.02549 -0.21861 D8 -1.08087 -0.00149 -0.00989 -0.04038 -0.05027 -1.13114 D9 0.83391 0.00291 0.00261 -0.03946 -0.03682 0.79709 D10 2.98926 0.00014 0.00275 -0.04929 -0.04657 2.94269 D11 -3.09826 -0.00061 0.06657 0.04535 0.11191 -2.98635 D12 -1.17381 0.00329 0.07510 0.04125 0.11634 -1.05746 D13 1.04361 0.00156 0.06564 0.05921 0.12483 1.16843 D14 0.98339 0.00103 0.07952 0.03796 0.11747 1.10087 D15 2.90785 0.00494 0.08806 0.03385 0.12191 3.02975 D16 -1.15793 0.00320 0.07859 0.05182 0.13039 -1.02753 D17 -0.93867 -0.00323 0.06805 0.03785 0.10593 -0.83274 D18 0.98578 0.00067 0.07659 0.03375 0.11036 1.09615 D19 -3.07999 -0.00106 0.06712 0.05172 0.11885 -2.96114 D20 -0.59243 0.00186 -0.10472 -0.08677 -0.19148 -0.78391 D21 2.59529 0.00108 -0.10748 -0.06718 -0.17466 2.42062 D22 -2.70873 0.00414 -0.11317 -0.06715 -0.18030 -2.88903 D23 0.47899 0.00337 -0.11594 -0.04756 -0.16348 0.31550 D24 1.63268 -0.00055 -0.10986 -0.06974 -0.17961 1.45307 D25 -1.46279 -0.00132 -0.11262 -0.05015 -0.16279 -1.62558 D26 -3.10000 -0.00031 0.00717 0.01644 0.02362 -3.07638 D27 0.02931 0.00151 0.00111 0.02856 0.02967 0.05899 D28 -0.00674 0.00046 0.01007 -0.00412 0.00595 -0.00079 D29 3.12258 0.00228 0.00401 0.00800 0.01201 3.13458 Item Value Threshold Converged? Maximum Force 0.039404 0.000450 NO RMS Force 0.008370 0.000300 NO Maximum Displacement 0.237216 0.001800 NO RMS Displacement 0.075197 0.001200 NO Predicted change in Energy=-8.780162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.709490 -1.004870 -1.872002 2 6 0 3.591885 -0.634329 -0.612200 3 1 0 4.665152 -0.928415 -2.361852 4 1 0 2.915785 -1.380832 -2.490716 5 1 0 4.494352 -0.263411 -0.146323 6 6 0 2.464409 -0.608775 0.422398 7 1 0 2.781103 -1.327963 1.175926 8 1 0 2.549322 0.362804 0.895458 9 6 0 0.925629 -0.799404 0.261748 10 1 0 0.540543 -0.535991 1.237584 11 1 0 0.555900 -0.018981 -0.400435 12 6 0 0.217184 -2.081753 -0.144499 13 6 0 0.500908 -2.929682 -1.096963 14 1 0 -0.680800 -2.251347 0.433424 15 1 0 -0.134188 -3.774525 -1.306156 16 1 0 1.361313 -2.824530 -1.709380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318420 0.000000 3 H 1.076610 2.073565 0.000000 4 H 1.074301 2.131479 1.811511 0.000000 5 H 2.035617 1.081234 2.319477 3.039191 0.000000 6 C 2.640338 1.530440 3.563354 3.047302 2.136208 7 H 3.202523 2.082280 4.028046 3.669496 2.411812 8 H 3.297780 2.086683 4.093172 3.826322 2.293599 9 C 3.513543 2.810686 4.569897 3.445989 3.631748 10 H 4.464482 3.569602 5.488383 4.500640 4.197869 11 H 3.616990 3.104948 4.643294 3.434090 3.954203 12 C 4.042295 3.701674 5.102085 3.643965 4.647638 13 C 3.821071 3.880435 4.790192 3.189532 4.894927 14 H 5.113056 4.686568 6.175996 4.716336 5.574064 15 H 4.771271 4.921994 5.678776 4.054045 5.924231 16 H 2.975154 3.313040 3.864754 2.260782 4.338019 6 7 8 9 10 6 C 0.000000 7 H 1.088729 0.000000 8 H 1.083956 1.729473 0.000000 9 C 1.558843 2.134919 2.094921 0.000000 10 H 2.090715 2.377211 2.227122 1.081635 0.000000 11 H 2.160398 3.024876 2.408076 1.088231 1.717743 12 C 2.746099 2.980839 3.535002 1.520313 2.098594 13 C 3.398589 3.595944 4.359610 2.562141 3.343866 14 H 3.548311 3.659060 4.181022 2.172148 2.254063 15 H 4.445512 4.543711 5.400538 3.526028 4.173006 16 H 3.266629 3.546900 4.284348 2.859423 3.820428 11 12 13 14 15 11 H 0.000000 12 C 2.106006 0.000000 13 C 2.993385 1.306396 0.000000 14 H 2.684810 1.081264 2.049063 0.000000 15 H 3.924367 2.082879 1.077436 2.375920 0.000000 16 H 3.198926 2.075958 1.061323 3.015025 1.817031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985293 1.124386 0.233992 2 6 0 1.820326 -0.121801 -0.163548 3 1 0 2.956002 1.583433 0.155964 4 1 0 1.223060 1.753139 0.655645 5 1 0 2.703665 -0.611831 -0.549098 6 6 0 0.645966 -1.099642 -0.246936 7 1 0 0.510267 -1.258871 -1.315376 8 1 0 1.039877 -2.033496 0.137396 9 6 0 -0.785763 -1.031732 0.365872 10 1 0 -1.186985 -2.016273 0.166788 11 1 0 -0.687924 -0.987668 1.448799 12 6 0 -1.877293 -0.042330 -0.009624 13 6 0 -1.809700 1.249249 -0.193814 14 1 0 -2.849030 -0.512439 -0.071720 15 1 0 -2.689672 1.834976 -0.402240 16 1 0 -0.892234 1.780247 -0.141809 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3935925 2.2273777 1.6659819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5986532767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.004022 -0.002233 -0.011140 Ang= 1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722916. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.664543923 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005914987 0.000279987 -0.000679521 2 6 -0.003663999 0.001567799 -0.004031155 3 1 -0.001531404 -0.000080716 0.000960713 4 1 -0.002210962 0.000954328 0.004527703 5 1 -0.001291065 -0.001409773 0.000014389 6 6 0.005683001 -0.014716429 0.007806707 7 1 0.000341499 0.000826509 0.002091690 8 1 0.001322232 0.001536373 0.001829372 9 6 -0.003550607 0.012750699 -0.016874914 10 1 -0.000661683 0.000148922 0.002406756 11 1 0.000540334 0.000956683 -0.001202433 12 6 -0.000749136 0.002756255 0.014226224 13 6 0.000317713 -0.007486537 -0.005607337 14 1 0.002156742 0.000147408 -0.001821044 15 1 0.001733763 0.002220457 0.001163500 16 1 0.007478560 -0.000451965 -0.004810651 ------------------------------------------------------------------- Cartesian Forces: Max 0.016874914 RMS 0.005177835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040807708 RMS 0.008651833 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.19D-03 DEPred=-8.78D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 5.0454D+00 1.7080D+00 Trust test= 1.35D+00 RLast= 5.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00238 0.01273 0.01570 0.01839 Eigenvalues --- 0.02441 0.02742 0.03065 0.03190 0.03287 Eigenvalues --- 0.04659 0.04966 0.05593 0.11624 0.12176 Eigenvalues --- 0.12681 0.14208 0.14947 0.15489 0.15957 Eigenvalues --- 0.16069 0.16247 0.16782 0.18479 0.22300 Eigenvalues --- 0.27386 0.27704 0.28788 0.33545 0.33675 Eigenvalues --- 0.33918 0.34032 0.34675 0.36669 0.37146 Eigenvalues --- 0.37218 0.37298 0.39504 0.56735 0.59429 Eigenvalues --- 0.78920 5.56919 RFO step: Lambda=-1.72432762D-03 EMin= 1.07715970D-03 Quartic linear search produced a step of 0.83476. Iteration 1 RMS(Cart)= 0.07999183 RMS(Int)= 0.00652142 Iteration 2 RMS(Cart)= 0.01104185 RMS(Int)= 0.00007629 Iteration 3 RMS(Cart)= 0.00008234 RMS(Int)= 0.00004502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49145 -0.00578 0.00771 0.00578 0.01348 2.50494 R2 2.03450 -0.00180 0.00195 -0.00090 0.00105 2.03555 R3 2.03013 -0.00131 0.01275 0.00838 0.02113 2.05126 R4 2.04324 -0.00156 0.00024 -0.00132 -0.00107 2.04216 R5 2.89211 -0.01132 0.00127 -0.00342 -0.00215 2.88996 R6 2.05740 0.00100 -0.00181 -0.00021 -0.00202 2.05538 R7 2.04838 0.00228 -0.00438 0.00103 -0.00335 2.04503 R8 2.94579 -0.00723 -0.00705 0.00401 -0.00304 2.94274 R9 2.04399 0.00244 -0.00616 0.00033 -0.00582 2.03817 R10 2.05646 0.00123 -0.00205 -0.00175 -0.00380 2.05266 R11 2.87297 -0.00356 0.00825 0.00185 0.01009 2.88307 R12 2.46873 0.01253 -0.00697 -0.00137 -0.00834 2.46039 R13 2.04329 -0.00279 0.00467 0.00037 0.00504 2.04833 R14 2.03606 -0.00299 0.00544 0.00047 0.00591 2.04197 R15 2.00561 0.00879 -0.00135 0.00297 0.00162 2.00723 A1 2.08746 0.00313 0.00366 0.00450 0.00806 2.09552 A2 2.19293 -0.00660 -0.00678 -0.01131 -0.01821 2.17472 A3 2.00272 0.00347 0.00317 0.00708 0.01015 2.01287 A4 2.01937 0.01100 0.00672 0.00524 0.01191 2.03128 A5 2.36937 -0.02103 -0.02268 -0.01598 -0.03871 2.33066 A6 1.89430 0.01004 0.01634 0.01036 0.02664 1.92094 A7 1.81580 0.01428 0.00084 0.00436 0.00503 1.82083 A8 1.82583 0.01085 0.00541 0.00550 0.01094 1.83678 A9 2.28565 -0.04081 -0.01195 -0.01657 -0.02857 2.25708 A10 1.84134 -0.00480 0.00821 -0.00362 0.00450 1.84584 A11 1.85218 0.01161 0.00449 -0.00134 0.00300 1.85518 A12 1.80484 0.01294 -0.00262 0.01305 0.01050 1.81534 A13 1.80152 0.00938 -0.00103 0.01220 0.01113 1.81265 A14 1.88640 0.00799 0.00786 -0.00261 0.00519 1.89159 A15 2.20269 -0.03064 -0.00341 -0.00465 -0.00808 2.19461 A16 1.82696 -0.00274 0.00110 0.00153 0.00258 1.82954 A17 1.85520 0.00793 -0.00498 0.00217 -0.00280 1.85240 A18 1.85874 0.01144 0.00075 -0.00666 -0.00591 1.85283 A19 2.26670 -0.00960 0.00284 -0.00239 0.00042 2.26713 A20 1.95678 0.00522 -0.00248 0.00222 -0.00029 1.95649 A21 2.05810 0.00442 -0.00098 0.00086 -0.00016 2.05795 A22 2.12056 -0.00114 0.00000 0.00018 0.00018 2.12073 A23 2.13230 0.00145 0.00958 0.00360 0.01317 2.14547 A24 2.03031 -0.00030 -0.00955 -0.00377 -0.01333 2.01698 D1 0.00441 0.00014 0.00436 0.00002 0.00438 0.00879 D2 -3.11645 -0.00015 -0.01425 0.02749 0.01324 -3.10321 D3 -3.12401 0.00019 0.03063 -0.02595 0.00467 -3.11934 D4 0.03831 -0.00010 0.01201 0.00152 0.01354 0.05185 D5 1.99076 -0.00085 -0.02436 0.02699 0.00263 1.99338 D6 -2.36420 0.00315 -0.01313 0.02664 0.01356 -2.35064 D7 -0.21861 0.00111 -0.02128 0.03950 0.01818 -0.20043 D8 -1.13114 -0.00117 -0.04196 0.05312 0.01115 -1.11999 D9 0.79709 0.00283 -0.03073 0.05277 0.02209 0.81918 D10 2.94269 0.00079 -0.03888 0.06563 0.02670 2.96939 D11 -2.98635 -0.00109 0.09342 -0.00096 0.09245 -2.89390 D12 -1.05746 0.00293 0.09712 0.00510 0.10227 -0.95519 D13 1.16843 0.00050 0.10420 -0.01299 0.09124 1.25967 D14 1.10087 0.00063 0.09806 0.00985 0.10788 1.20874 D15 3.02975 0.00465 0.10177 0.01592 0.11770 -3.13573 D16 -1.02753 0.00222 0.10885 -0.00217 0.10667 -0.92087 D17 -0.83274 -0.00348 0.08842 0.00912 0.09752 -0.73523 D18 1.09615 0.00054 0.09213 0.01519 0.10734 1.20348 D19 -2.96114 -0.00189 0.09921 -0.00290 0.09630 -2.86484 D20 -0.78391 0.00214 -0.15984 -0.05389 -0.21373 -0.99765 D21 2.42062 0.00120 -0.14580 -0.06744 -0.21325 2.20738 D22 -2.88903 0.00400 -0.15051 -0.07034 -0.22086 -3.10989 D23 0.31550 0.00307 -0.13647 -0.08389 -0.22038 0.09513 D24 1.45307 -0.00123 -0.14993 -0.07015 -0.22006 1.23301 D25 -1.62558 -0.00216 -0.13589 -0.08370 -0.21957 -1.84515 D26 -3.07638 -0.00086 0.01971 -0.00700 0.01272 -3.06366 D27 0.05899 0.00044 0.02477 -0.00621 0.01857 0.07755 D28 -0.00079 0.00011 0.00497 0.00725 0.01221 0.01142 D29 3.13458 0.00140 0.01002 0.00803 0.01805 -3.13055 Item Value Threshold Converged? Maximum Force 0.040808 0.000450 NO RMS Force 0.008652 0.000300 NO Maximum Displacement 0.252362 0.001800 NO RMS Displacement 0.086433 0.001200 NO Predicted change in Energy=-1.174914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.702751 -0.982817 -1.841853 2 6 0 3.617695 -0.620659 -0.569569 3 1 0 4.649772 -0.938994 -2.353245 4 1 0 2.865592 -1.323210 -2.443160 5 1 0 4.532670 -0.282853 -0.104225 6 6 0 2.474173 -0.600112 0.445663 7 1 0 2.765134 -1.334187 1.193647 8 1 0 2.545595 0.362408 0.935125 9 6 0 0.946285 -0.793364 0.215035 10 1 0 0.500782 -0.451689 1.135938 11 1 0 0.619737 -0.077668 -0.533979 12 6 0 0.256148 -2.110375 -0.126747 13 6 0 0.460286 -2.926968 -1.120054 14 1 0 -0.555180 -2.334813 0.556097 15 1 0 -0.161528 -3.797451 -1.272456 16 1 0 1.238073 -2.789252 -1.830203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325556 0.000000 3 H 1.077168 2.085190 0.000000 4 H 1.085482 2.137657 1.827294 0.000000 5 H 2.048919 1.080666 2.345703 3.054850 0.000000 6 C 2.624614 1.529301 3.561174 3.003561 2.154168 7 H 3.196380 2.084445 4.035898 3.638210 2.431863 8 H 3.295489 2.092827 4.115165 3.789000 2.333469 9 C 3.444530 2.789599 4.509222 3.321216 3.636578 10 H 4.404764 3.557029 5.442975 4.377422 4.221686 11 H 3.469122 3.046943 4.504752 3.200033 3.941806 12 C 4.011489 3.703423 5.062939 3.576953 4.650697 13 C 3.848934 3.948585 4.798395 3.179331 4.960601 14 H 5.070309 4.649552 6.124060 4.660533 5.525648 15 H 4.814460 4.986841 5.699780 4.081161 5.979352 16 H 3.055810 3.457541 3.916211 2.274601 4.485020 6 7 8 9 10 6 C 0.000000 7 H 1.087660 0.000000 8 H 1.082183 1.730164 0.000000 9 C 1.557233 2.135037 2.100507 0.000000 10 H 2.095896 2.430931 2.210054 1.078553 0.000000 11 H 2.161384 3.027584 2.461882 1.086221 1.715420 12 C 2.743753 2.939544 3.533241 1.525655 2.098918 13 C 3.452748 3.633522 4.403666 2.563381 3.349350 14 H 3.492615 3.525934 4.127163 2.178712 2.235493 15 H 4.485736 4.551338 5.431976 3.530498 4.175301 16 H 3.391142 3.686841 4.391994 2.872579 3.847830 11 12 13 14 15 11 H 0.000000 12 C 2.104740 0.000000 13 C 2.913317 1.301981 0.000000 14 H 2.768284 1.083929 2.047267 0.000000 15 H 3.872016 2.081665 1.080565 2.374421 0.000000 16 H 3.068423 2.080100 1.062182 3.019388 1.812852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941059 1.159751 0.220632 2 6 0 1.841125 -0.098339 -0.184735 3 1 0 2.877375 1.684040 0.127239 4 1 0 1.132440 1.729398 0.667745 5 1 0 2.737237 -0.544213 -0.592187 6 6 0 0.686039 -1.099160 -0.238546 7 1 0 0.526944 -1.269658 -1.300913 8 1 0 1.092510 -2.023834 0.149887 9 6 0 -0.728609 -1.008947 0.406131 10 1 0 -1.109807 -2.015340 0.334454 11 1 0 -0.609006 -0.832253 1.471190 12 6 0 -1.859906 -0.093452 -0.051752 13 6 0 -1.887104 1.202261 -0.176425 14 1 0 -2.776353 -0.640686 -0.240333 15 1 0 -2.793112 1.724538 -0.448448 16 1 0 -1.033847 1.815333 -0.020460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4325353 2.2135877 1.6678339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5591453269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.006659 -0.001106 -0.014603 Ang= 1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.666417117 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011269427 0.001314620 0.004763509 2 6 -0.005711590 -0.003485423 -0.014460537 3 1 -0.002397536 0.000334720 0.001037206 4 1 0.005248037 0.002907252 0.008134832 5 1 -0.001823954 -0.001319134 0.000387338 6 6 0.006500685 -0.015373876 0.008150371 7 1 0.000602545 0.000858054 0.003126517 8 1 0.001444630 0.002634097 0.002143873 9 6 -0.004209969 0.011351231 -0.021601562 10 1 -0.001041453 0.000829184 0.003905586 11 1 0.001241352 0.002608831 -0.001490388 12 6 -0.000603528 0.005945555 0.024749551 13 6 -0.000187092 -0.014093307 -0.011624797 14 1 0.003095850 0.000142305 -0.003796660 15 1 0.002861139 0.003776526 0.001975958 16 1 0.006250314 0.001569366 -0.005400798 ------------------------------------------------------------------- Cartesian Forces: Max 0.024749551 RMS 0.007406459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038960213 RMS 0.008747707 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.87D-03 DEPred=-1.17D-03 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 5.0454D+00 1.8696D+00 Trust test= 1.59D+00 RLast= 6.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00233 0.01252 0.01572 0.01845 Eigenvalues --- 0.02541 0.02951 0.03069 0.03243 0.03267 Eigenvalues --- 0.04694 0.04962 0.05626 0.11645 0.11994 Eigenvalues --- 0.13070 0.14382 0.15261 0.15745 0.15971 Eigenvalues --- 0.16076 0.16241 0.16888 0.19045 0.22537 Eigenvalues --- 0.27061 0.28034 0.28803 0.33161 0.33813 Eigenvalues --- 0.33920 0.34153 0.34324 0.36755 0.37152 Eigenvalues --- 0.37230 0.37301 0.44833 0.53530 0.58847 Eigenvalues --- 0.87038 3.43523 RFO step: Lambda=-4.03509473D-03 EMin= 3.87690178D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13443351 RMS(Int)= 0.10228341 Iteration 2 RMS(Cart)= 0.09743740 RMS(Int)= 0.04216418 Iteration 3 RMS(Cart)= 0.07240653 RMS(Int)= 0.00323746 Iteration 4 RMS(Cart)= 0.00442061 RMS(Int)= 0.00019081 Iteration 5 RMS(Cart)= 0.00000827 RMS(Int)= 0.00019072 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50494 -0.01516 0.02697 -0.00960 0.01737 2.52231 R2 2.03555 -0.00259 0.00211 -0.00190 0.00021 2.03576 R3 2.05126 -0.00947 0.04226 -0.00932 0.03294 2.08420 R4 2.04216 -0.00179 -0.00215 0.00023 -0.00191 2.04025 R5 2.88996 -0.01184 -0.00430 -0.00837 -0.01267 2.87729 R6 2.05538 0.00173 -0.00404 0.00238 -0.00166 2.05371 R7 2.04503 0.00341 -0.00670 0.00370 -0.00300 2.04203 R8 2.94274 -0.00681 -0.00608 -0.00386 -0.00995 2.93280 R9 2.03817 0.00403 -0.01165 0.00427 -0.00737 2.03080 R10 2.05266 0.00237 -0.00760 0.00252 -0.00508 2.04758 R11 2.88307 -0.00419 0.02019 -0.00621 0.01397 2.89704 R12 2.46039 0.01837 -0.01668 0.00743 -0.00926 2.45113 R13 2.04833 -0.00474 0.01007 -0.00416 0.00591 2.05424 R14 2.04197 -0.00497 0.01183 -0.00448 0.00734 2.04931 R15 2.00723 0.00839 0.00325 0.00182 0.00507 2.01230 A1 2.09552 0.00249 0.01611 -0.00049 0.01559 2.11111 A2 2.17472 -0.00485 -0.03641 0.00034 -0.03610 2.13863 A3 2.01287 0.00236 0.02029 0.00000 0.02026 2.03313 A4 2.03128 0.00911 0.02382 -0.00187 0.02193 2.05320 A5 2.33066 -0.01607 -0.07742 0.00527 -0.07218 2.25849 A6 1.92094 0.00697 0.05328 -0.00290 0.05036 1.97130 A7 1.82083 0.01341 0.01006 0.00933 0.01875 1.83958 A8 1.83678 0.01042 0.02189 0.00106 0.02313 1.85990 A9 2.25708 -0.03896 -0.05715 -0.02002 -0.07728 2.17980 A10 1.84584 -0.00492 0.00901 -0.00085 0.00745 1.85329 A11 1.85518 0.01117 0.00599 0.01285 0.01825 1.87342 A12 1.81534 0.01244 0.02100 -0.00025 0.02094 1.83628 A13 1.81265 0.00887 0.02227 -0.00157 0.02023 1.83289 A14 1.89159 0.00728 0.01038 0.00690 0.01709 1.90868 A15 2.19461 -0.03141 -0.01616 -0.02776 -0.04395 2.15066 A16 1.82954 -0.00280 0.00516 0.00287 0.00764 1.83718 A17 1.85240 0.00870 -0.00561 -0.00144 -0.00697 1.84543 A18 1.85283 0.01270 -0.01182 0.02411 0.01244 1.86527 A19 2.26713 -0.01062 0.00085 -0.01370 -0.01285 2.25428 A20 1.95649 0.00655 -0.00058 0.01481 0.01423 1.97072 A21 2.05795 0.00410 -0.00031 -0.00103 -0.00135 2.05660 A22 2.12073 -0.00097 0.00035 -0.00142 -0.00108 2.11965 A23 2.14547 -0.00005 0.02634 -0.00576 0.02058 2.16605 A24 2.01698 0.00102 -0.02666 0.00717 -0.01950 1.99749 D1 0.00879 -0.00018 0.00876 -0.00002 0.00875 0.01754 D2 -3.10321 -0.00071 0.02649 -0.02445 0.00202 -3.10119 D3 -3.11934 -0.00014 0.00934 0.01380 0.02315 -3.09618 D4 0.05185 -0.00067 0.02707 -0.01063 0.01642 0.06827 D5 1.99338 -0.00067 0.00525 0.02384 0.02900 2.02238 D6 -2.35064 0.00310 0.02712 0.02695 0.05430 -2.29634 D7 -0.20043 0.00092 0.03635 0.01054 0.04673 -0.15370 D8 -1.11999 -0.00122 0.02230 0.00054 0.02277 -1.09722 D9 0.81918 0.00254 0.04417 0.00365 0.04807 0.86725 D10 2.96939 0.00036 0.05340 -0.01276 0.04050 3.00989 D11 -2.89390 -0.00123 0.18490 0.02825 0.21303 -2.68087 D12 -0.95519 0.00249 0.20454 0.03348 0.23832 -0.71688 D13 1.25967 0.00063 0.18247 0.05246 0.23509 1.49476 D14 1.20874 0.00017 0.21575 0.01654 0.23209 1.44083 D15 -3.13573 0.00388 0.23539 0.02176 0.25737 -2.87836 D16 -0.92087 0.00203 0.21333 0.04075 0.25414 -0.66672 D17 -0.73523 -0.00377 0.19503 0.01266 0.20732 -0.52790 D18 1.20348 -0.00005 0.21467 0.01789 0.23261 1.43609 D19 -2.86484 -0.00190 0.19261 0.03688 0.22938 -2.63546 D20 -0.99765 0.00142 -0.42747 -0.11187 -0.53922 -1.53686 D21 2.20738 0.00063 -0.42650 -0.11356 -0.53994 1.66744 D22 -3.10989 0.00390 -0.44172 -0.08674 -0.52869 2.64461 D23 0.09513 0.00311 -0.44075 -0.08844 -0.52941 -0.43428 D24 1.23301 -0.00200 -0.44011 -0.09954 -0.53955 0.69346 D25 -1.84515 -0.00279 -0.43914 -0.10124 -0.54028 -2.38543 D26 -3.06366 -0.00117 0.02544 -0.00768 0.01777 -3.04589 D27 0.07755 -0.00049 0.03713 -0.01906 0.01808 0.09563 D28 0.01142 -0.00031 0.02442 -0.00546 0.01896 0.03038 D29 -3.13055 0.00037 0.03611 -0.01684 0.01927 -3.11128 Item Value Threshold Converged? Maximum Force 0.038960 0.000450 NO RMS Force 0.008748 0.000300 NO Maximum Displacement 0.785744 0.001800 NO RMS Displacement 0.220335 0.001200 NO Predicted change in Energy=-4.138318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.709272 -0.904814 -1.765422 2 6 0 3.670309 -0.593815 -0.467998 3 1 0 4.637973 -0.890101 -2.311159 4 1 0 2.804510 -1.162859 -2.340951 5 1 0 4.597727 -0.312120 0.007602 6 6 0 2.488175 -0.597273 0.491608 7 1 0 2.720293 -1.357488 1.232744 8 1 0 2.511871 0.348902 1.013026 9 6 0 1.006527 -0.795259 0.074321 10 1 0 0.434114 -0.294668 0.833680 11 1 0 0.813633 -0.243856 -0.838252 12 6 0 0.358260 -2.174313 -0.093614 13 6 0 0.315215 -2.936990 -1.141896 14 1 0 -0.175714 -2.501993 0.794751 15 1 0 -0.256455 -3.858505 -1.148024 16 1 0 0.822275 -2.726854 -2.054402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334747 0.000000 3 H 1.077279 2.102713 0.000000 4 H 1.102912 2.140415 1.853880 0.000000 5 H 2.069843 1.079653 2.390048 3.074912 0.000000 6 C 2.584539 1.522595 3.544415 2.905744 2.183067 7 H 3.189356 2.092426 4.056500 3.579982 2.473565 8 H 3.274958 2.103361 4.135897 3.690559 2.408034 9 C 3.271313 2.725881 4.345907 3.033383 3.624168 10 H 4.225432 3.500974 5.283653 4.055962 4.244807 11 H 3.111468 2.901751 4.148815 2.658244 3.878079 12 C 3.954219 3.688876 4.988250 3.472420 4.631532 13 C 4.004766 4.147442 4.923735 3.283575 5.152786 14 H 4.919205 4.475218 5.951172 4.528537 5.310451 15 H 4.983217 5.151710 5.841209 4.249598 6.121715 16 H 3.426089 3.895874 4.242539 2.541151 4.933238 6 7 8 9 10 6 C 0.000000 7 H 1.086779 0.000000 8 H 1.080595 1.733056 0.000000 9 C 1.551969 2.143604 2.111002 0.000000 10 H 2.104222 2.552539 2.182526 1.074651 0.000000 11 H 2.167377 3.027302 2.581202 1.083533 1.715219 12 C 2.714052 2.829422 3.497042 1.533050 2.097306 13 C 3.586694 3.730703 4.501786 2.558146 3.301350 14 H 3.288793 3.144612 3.924074 2.197647 2.290347 15 H 4.566949 4.558965 5.480514 3.531675 4.135816 16 H 3.713826 4.035215 4.660914 2.880359 3.795684 11 12 13 14 15 11 H 0.000000 12 C 2.118611 0.000000 13 C 2.755647 1.297083 0.000000 14 H 2.957142 1.087058 2.044710 0.000000 15 H 3.782424 2.079942 1.084450 2.370869 0.000000 16 H 2.764846 2.089330 1.064863 3.027246 1.807156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873749 1.221331 0.173865 2 6 0 1.884494 -0.048535 -0.237077 3 1 0 2.739914 1.850318 0.052770 4 1 0 1.001684 1.675807 0.673233 5 1 0 2.795369 -0.424533 -0.678192 6 6 0 0.768503 -1.083862 -0.206085 7 1 0 0.557989 -1.312558 -1.247464 8 1 0 1.193013 -1.981770 0.219637 9 6 0 -0.595037 -0.898242 0.511487 10 1 0 -0.922534 -1.893853 0.748933 11 1 0 -0.434725 -0.414988 1.467944 12 6 0 -1.799615 -0.208435 -0.139204 13 6 0 -2.113963 1.049904 -0.153119 14 1 0 -2.492256 -0.909730 -0.597604 15 1 0 -3.048940 1.394796 -0.580786 16 1 0 -1.498304 1.823546 0.242325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6923913 2.1329666 1.6664311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6743540347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999133 0.024358 -0.003460 -0.033590 Ang= 4.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722841. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672519132 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019156248 0.003506490 0.012091365 2 6 -0.007116398 -0.008224786 -0.028930713 3 1 -0.003319072 0.000613196 0.000989970 4 1 0.016903076 0.002764887 0.011810808 5 1 -0.002383110 -0.001859194 0.001051516 6 6 0.005692556 -0.013329358 0.009860849 7 1 0.000292967 0.000961671 0.003837384 8 1 0.002398449 0.003391648 0.002700255 9 6 -0.005643031 0.003793605 -0.026220533 10 1 -0.004158767 0.003021245 0.005053340 11 1 0.002849281 0.002989337 -0.002238951 12 6 0.007223045 0.011892707 0.038404297 13 6 -0.005118700 -0.021401077 -0.019333855 14 1 0.003406789 0.001177752 -0.005506796 15 1 0.005022094 0.005465569 0.002201480 16 1 0.003107069 0.005236309 -0.005770418 ------------------------------------------------------------------- Cartesian Forces: Max 0.038404297 RMS 0.010984564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033530091 RMS 0.009031129 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -6.10D-03 DEPred=-4.14D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.50D+00 DXNew= 5.0454D+00 4.5037D+00 Trust test= 1.47D+00 RLast= 1.50D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00219 0.01172 0.01576 0.01946 Eigenvalues --- 0.02824 0.03030 0.03124 0.03213 0.03286 Eigenvalues --- 0.04551 0.04986 0.05595 0.11138 0.11474 Eigenvalues --- 0.12836 0.14085 0.15118 0.15941 0.16031 Eigenvalues --- 0.16145 0.16498 0.17420 0.19205 0.22592 Eigenvalues --- 0.23669 0.27937 0.28805 0.30153 0.33806 Eigenvalues --- 0.33906 0.34071 0.34455 0.36605 0.37195 Eigenvalues --- 0.37218 0.37347 0.39706 0.48971 0.59378 Eigenvalues --- 2.08237 2.35845 RFO step: Lambda=-1.02128007D-02 EMin= 4.24529040D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16412637 RMS(Int)= 0.00659754 Iteration 2 RMS(Cart)= 0.01068620 RMS(Int)= 0.00032755 Iteration 3 RMS(Cart)= 0.00005984 RMS(Int)= 0.00032567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52231 -0.02596 0.00000 0.01361 0.01361 2.53592 R2 2.03576 -0.00335 0.00000 -0.00386 -0.00386 2.03190 R3 2.08420 -0.02068 0.00000 0.02546 0.02546 2.10966 R4 2.04025 -0.00207 0.00000 -0.00468 -0.00468 2.03557 R5 2.87729 -0.00983 0.00000 -0.01280 -0.01280 2.86449 R6 2.05371 0.00201 0.00000 -0.00122 -0.00122 2.05249 R7 2.04203 0.00433 0.00000 0.00325 0.00325 2.04528 R8 2.93280 -0.00433 0.00000 0.00267 0.00267 2.93546 R9 2.03080 0.00719 0.00000 0.00530 0.00530 2.03610 R10 2.04758 0.00290 0.00000 -0.00520 -0.00520 2.04238 R11 2.89704 -0.00900 0.00000 -0.02165 -0.02165 2.87539 R12 2.45113 0.02470 0.00000 -0.00141 -0.00141 2.44972 R13 2.05424 -0.00653 0.00000 0.00131 0.00131 2.05555 R14 2.04931 -0.00730 0.00000 -0.00023 -0.00023 2.04908 R15 2.01230 0.00746 0.00000 0.01018 0.01018 2.02248 A1 2.11111 0.00126 0.00000 0.00895 0.00895 2.12006 A2 2.13863 -0.00125 0.00000 -0.03104 -0.03105 2.10758 A3 2.03313 0.00002 0.00000 0.02193 0.02193 2.05506 A4 2.05320 0.00595 0.00000 0.01457 0.01455 2.06775 A5 2.25849 -0.00815 0.00000 -0.05471 -0.05473 2.20376 A6 1.97130 0.00221 0.00000 0.04035 0.04033 2.01163 A7 1.83958 0.01111 0.00000 0.01078 0.01027 1.84986 A8 1.85990 0.00872 0.00000 0.03279 0.03370 1.89360 A9 2.17980 -0.03353 0.00000 -0.09003 -0.08982 2.08998 A10 1.85329 -0.00497 0.00000 -0.00827 -0.00908 1.84421 A11 1.87342 0.00961 0.00000 0.02479 0.02378 1.89720 A12 1.83628 0.01153 0.00000 0.03807 0.03857 1.87485 A13 1.83289 0.00860 0.00000 0.04221 0.04191 1.87480 A14 1.90868 0.00646 0.00000 0.01762 0.01695 1.92563 A15 2.15066 -0.03090 0.00000 -0.08297 -0.08296 2.06771 A16 1.83718 -0.00289 0.00000 0.00664 0.00585 1.84304 A17 1.84543 0.00896 0.00000 0.00610 0.00681 1.85224 A18 1.86527 0.01275 0.00000 0.02163 0.02127 1.88654 A19 2.25428 -0.01267 0.00000 -0.05702 -0.05705 2.19723 A20 1.97072 0.00714 0.00000 0.03211 0.03208 2.00280 A21 2.05660 0.00556 0.00000 0.02574 0.02571 2.08231 A22 2.11965 0.00003 0.00000 0.00782 0.00781 2.12746 A23 2.16605 -0.00329 0.00000 -0.00838 -0.00839 2.15766 A24 1.99749 0.00327 0.00000 0.00056 0.00054 1.99803 D1 0.01754 -0.00063 0.00000 -0.00982 -0.00985 0.00768 D2 -3.10119 -0.00088 0.00000 -0.02232 -0.02229 -3.12348 D3 -3.09618 -0.00183 0.00000 -0.00342 -0.00345 -3.09963 D4 0.06827 -0.00209 0.00000 -0.01592 -0.01588 0.05239 D5 2.02238 -0.00110 0.00000 -0.00815 -0.00791 2.01447 D6 -2.29634 0.00184 0.00000 0.00108 0.00126 -2.29508 D7 -0.15370 0.00066 0.00000 0.01786 0.01751 -0.13619 D8 -1.09722 -0.00139 0.00000 -0.01997 -0.01977 -1.11698 D9 0.86725 0.00155 0.00000 -0.01074 -0.01060 0.85665 D10 3.00989 0.00037 0.00000 0.00605 0.00564 3.01553 D11 -2.68087 -0.00220 0.00000 -0.04389 -0.04420 -2.72507 D12 -0.71688 0.00153 0.00000 -0.00784 -0.00750 -0.72438 D13 1.49476 -0.00085 0.00000 -0.03302 -0.03251 1.46225 D14 1.44083 -0.00047 0.00000 -0.00993 -0.01022 1.43061 D15 -2.87836 0.00326 0.00000 0.02612 0.02648 -2.85188 D16 -0.66672 0.00088 0.00000 0.00094 0.00147 -0.66525 D17 -0.52790 -0.00417 0.00000 -0.02839 -0.02926 -0.55716 D18 1.43609 -0.00044 0.00000 0.00766 0.00744 1.44353 D19 -2.63546 -0.00282 0.00000 -0.01752 -0.01757 -2.65302 D20 -1.53686 0.00073 0.00000 -0.15056 -0.15040 -1.68726 D21 1.66744 -0.00019 0.00000 -0.16850 -0.16833 1.49911 D22 2.64461 0.00247 0.00000 -0.15590 -0.15612 2.48849 D23 -0.43428 0.00155 0.00000 -0.17384 -0.17406 -0.60834 D24 0.69346 -0.00362 0.00000 -0.17526 -0.17521 0.51825 D25 -2.38543 -0.00454 0.00000 -0.19320 -0.19314 -2.57858 D26 -3.04589 -0.00225 0.00000 -0.02462 -0.02462 -3.07051 D27 0.09563 -0.00217 0.00000 -0.03345 -0.03346 0.06217 D28 0.03038 -0.00129 0.00000 -0.00593 -0.00593 0.02445 D29 -3.11128 -0.00121 0.00000 -0.01477 -0.01476 -3.12604 Item Value Threshold Converged? Maximum Force 0.033530 0.000450 NO RMS Force 0.009031 0.000300 NO Maximum Displacement 0.457198 0.001800 NO RMS Displacement 0.161202 0.001200 NO Predicted change in Energy=-6.205802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.548177 -1.022218 -1.711757 2 6 0 3.625272 -0.647879 -0.425383 3 1 0 4.423003 -1.073722 -2.334785 4 1 0 2.562571 -1.259983 -2.179056 5 1 0 4.590305 -0.389195 -0.022763 6 6 0 2.471150 -0.558873 0.553287 7 1 0 2.670475 -1.302565 1.319366 8 1 0 2.520042 0.398537 1.055659 9 6 0 1.014596 -0.744163 0.046227 10 1 0 0.363787 -0.245881 0.745566 11 1 0 0.876637 -0.231498 -0.895172 12 6 0 0.472465 -2.158162 -0.101916 13 6 0 0.441263 -2.849148 -1.198297 14 1 0 0.045021 -2.579417 0.805300 15 1 0 -0.019638 -3.829550 -1.244692 16 1 0 0.852859 -2.508289 -2.125571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341951 0.000000 3 H 1.075238 2.112707 0.000000 4 H 1.116387 2.139947 1.876206 0.000000 5 H 2.083135 1.077177 2.417025 3.085381 0.000000 6 C 2.550510 1.515822 3.523600 2.822342 2.202600 7 H 3.168069 2.093896 4.059130 3.500345 2.514220 8 H 3.276309 2.123677 4.157393 3.635365 2.463637 9 C 3.096265 2.654678 4.170738 2.759380 3.593947 10 H 4.096520 3.488554 5.162472 3.796903 4.298178 11 H 2.903304 2.819409 3.918997 2.355528 3.818023 12 C 3.652665 3.510808 4.665668 3.080549 4.482423 13 C 3.640636 3.947264 4.505330 2.826178 4.964655 14 H 4.586126 4.250131 5.594102 4.121328 5.112961 15 H 4.563832 4.907103 5.340407 3.760786 5.880538 16 H 3.105542 3.746737 3.853269 2.117604 4.783395 6 7 8 9 10 6 C 0.000000 7 H 1.086133 0.000000 8 H 1.082314 1.727982 0.000000 9 C 1.553380 2.162090 2.142681 0.000000 10 H 2.139139 2.601277 2.271755 1.077457 0.000000 11 H 2.178917 3.044539 2.627444 1.080782 1.719082 12 C 2.642301 2.753786 3.474084 1.521593 2.094482 13 C 3.526166 3.701342 4.466441 2.511675 3.249862 14 H 3.167366 2.964393 3.880286 2.210073 2.355964 15 H 4.487101 4.494080 5.442270 3.500817 4.117137 16 H 3.687189 4.077387 4.620536 2.802678 3.687968 11 12 13 14 15 11 H 0.000000 12 C 2.122415 0.000000 13 C 2.670866 1.296336 0.000000 14 H 3.015943 1.087752 2.060137 0.000000 15 H 3.724439 2.083660 1.084329 2.401974 0.000000 16 H 2.588093 2.088652 1.070249 3.040997 1.811885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610260 1.283379 0.169009 2 6 0 1.818301 0.024388 -0.246312 3 1 0 2.371906 2.037059 0.079583 4 1 0 0.645840 1.573646 0.650630 5 1 0 2.776649 -0.224754 -0.670349 6 6 0 0.818839 -1.114021 -0.193247 7 1 0 0.614300 -1.380951 -1.226009 8 1 0 1.305146 -1.977896 0.241066 9 6 0 -0.532399 -0.919419 0.547885 10 1 0 -0.885816 -1.895674 0.835871 11 1 0 -0.379387 -0.381293 1.472600 12 6 0 -1.680843 -0.257686 -0.199398 13 6 0 -2.006046 0.995655 -0.137219 14 1 0 -2.285058 -0.935463 -0.798353 15 1 0 -2.878607 1.387173 -0.648218 16 1 0 -1.453639 1.724381 0.418872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4878681 2.4126344 1.8260451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3512290468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.000713 0.005066 -0.021461 Ang= -2.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723244. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678882542 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024074203 0.007273569 0.019645400 2 6 -0.008900767 -0.009755149 -0.037758077 3 1 -0.002685763 -0.000273568 0.000344331 4 1 0.030033788 0.004954446 0.010893081 5 1 -0.001398382 -0.001520035 0.001975733 6 6 0.001571160 -0.008438509 0.006792801 7 1 -0.002038463 -0.000601932 0.003261279 8 1 0.001527995 0.003398746 -0.000161444 9 6 -0.002537810 0.000248441 -0.010929140 10 1 -0.001372044 0.004139088 0.004979584 11 1 0.003635797 0.002973720 -0.002529497 12 6 0.005822346 0.011330121 0.031788995 13 6 -0.007224161 -0.024688654 -0.022899201 14 1 0.003952314 0.002203022 -0.006393336 15 1 0.004406213 0.005691293 0.002125516 16 1 -0.000718019 0.003065403 -0.001136024 ------------------------------------------------------------------- Cartesian Forces: Max 0.037758077 RMS 0.011649540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033126599 RMS 0.007414527 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.36D-03 DEPred=-6.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D+00 1.3958D+00 Trust test= 1.03D+00 RLast= 4.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00222 0.01304 0.01573 0.01921 Eigenvalues --- 0.03094 0.03155 0.03230 0.03277 0.03506 Eigenvalues --- 0.04884 0.05085 0.05697 0.10414 0.10799 Eigenvalues --- 0.13182 0.13599 0.15311 0.15890 0.16029 Eigenvalues --- 0.16134 0.16359 0.17290 0.19232 0.19675 Eigenvalues --- 0.25020 0.28125 0.29076 0.32139 0.33804 Eigenvalues --- 0.33964 0.34100 0.34506 0.36442 0.37129 Eigenvalues --- 0.37229 0.37395 0.37788 0.49042 0.59402 Eigenvalues --- 1.78892 2.28955 RFO step: Lambda=-5.54618440D-03 EMin= 4.31960912D-05 Quartic linear search produced a step of 0.16850. Iteration 1 RMS(Cart)= 0.09804850 RMS(Int)= 0.00911980 Iteration 2 RMS(Cart)= 0.02176062 RMS(Int)= 0.00049861 Iteration 3 RMS(Cart)= 0.00027596 RMS(Int)= 0.00046971 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00046971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53592 -0.03313 0.00229 -0.00827 -0.00597 2.52995 R2 2.03190 -0.00237 -0.00065 -0.00187 -0.00252 2.02939 R3 2.10966 -0.03213 0.00429 -0.01133 -0.00704 2.10263 R4 2.03557 -0.00088 -0.00079 -0.00121 -0.00200 2.03357 R5 2.86449 -0.00223 -0.00216 -0.00241 -0.00457 2.85992 R6 2.05249 0.00234 -0.00021 0.00470 0.00449 2.05699 R7 2.04528 0.00300 0.00055 0.00306 0.00361 2.04888 R8 2.93546 -0.00455 0.00045 -0.01757 -0.01712 2.91834 R9 2.03610 0.00597 0.00089 0.00253 0.00343 2.03953 R10 2.04238 0.00315 -0.00088 0.00297 0.00209 2.04448 R11 2.87539 -0.00033 -0.00365 0.00546 0.00181 2.87720 R12 2.44972 0.02711 -0.00024 0.01177 0.01154 2.46126 R13 2.05555 -0.00774 0.00022 -0.01022 -0.00999 2.04556 R14 2.04908 -0.00711 -0.00004 -0.00688 -0.00692 2.04217 R15 2.02248 0.00168 0.00171 0.01209 0.01380 2.03628 A1 2.12006 -0.00054 0.00151 0.00716 0.00861 2.12866 A2 2.10758 0.00382 -0.00523 -0.00853 -0.01382 2.09376 A3 2.05506 -0.00325 0.00369 0.00198 0.00562 2.06068 A4 2.06775 -0.00154 0.00245 0.00258 0.00483 2.07258 A5 2.20376 0.00730 -0.00922 -0.00068 -0.01011 2.19365 A6 2.01163 -0.00575 0.00680 -0.00224 0.00435 2.01598 A7 1.84986 0.00554 0.00173 0.03358 0.03535 1.88521 A8 1.89360 -0.00046 0.00568 -0.00174 0.00377 1.89737 A9 2.08998 -0.00698 -0.01513 -0.02591 -0.04100 2.04898 A10 1.84421 -0.00084 -0.00153 -0.00597 -0.00778 1.83643 A11 1.89720 -0.00061 0.00401 0.00254 0.00673 1.90394 A12 1.87485 0.00386 0.00650 -0.00065 0.00571 1.88055 A13 1.87480 0.00052 0.00706 -0.03647 -0.03054 1.84425 A14 1.92563 0.00255 0.00286 0.04077 0.04455 1.97019 A15 2.06771 -0.01509 -0.01398 -0.05852 -0.07298 1.99472 A16 1.84304 -0.00070 0.00099 0.01064 0.01145 1.85449 A17 1.85224 0.00598 0.00115 0.01524 0.01369 1.86593 A18 1.88654 0.00806 0.00358 0.03304 0.03725 1.92378 A19 2.19723 0.00368 -0.00961 0.00835 -0.00160 2.19562 A20 2.00280 -0.00130 0.00541 -0.00057 0.00449 2.00730 A21 2.08231 -0.00237 0.00433 -0.00973 -0.00573 2.07658 A22 2.12746 -0.00061 0.00132 -0.00255 -0.00124 2.12622 A23 2.15766 -0.00162 -0.00141 0.00364 0.00221 2.15987 A24 1.99803 0.00224 0.00009 -0.00115 -0.00108 1.99696 D1 0.00768 0.00021 -0.00166 0.00483 0.00316 0.01084 D2 -3.12348 -0.00014 -0.00376 0.04603 0.04228 -3.08120 D3 -3.09963 -0.00103 -0.00058 -0.01693 -0.01752 -3.11715 D4 0.05239 -0.00138 -0.00268 0.02427 0.02160 0.07399 D5 2.01447 0.00030 -0.00133 0.02418 0.02269 2.03716 D6 -2.29508 0.00182 0.00021 0.03285 0.03312 -2.26196 D7 -0.13619 0.00131 0.00295 0.01007 0.01316 -0.12304 D8 -1.11698 -0.00005 -0.00333 0.06420 0.06069 -1.05630 D9 0.85665 0.00147 -0.00179 0.07287 0.07112 0.92777 D10 3.01553 0.00096 0.00095 0.05009 0.05116 3.06669 D11 -2.72507 0.00091 -0.00745 0.06866 0.06198 -2.66309 D12 -0.72438 0.00168 -0.00126 0.08215 0.08093 -0.64344 D13 1.46225 0.00279 -0.00548 0.11758 0.11129 1.57355 D14 1.43061 -0.00091 -0.00172 0.03973 0.03879 1.46940 D15 -2.85188 -0.00014 0.00446 0.05322 0.05774 -2.79415 D16 -0.66525 0.00097 0.00025 0.08864 0.08810 -0.57715 D17 -0.55716 -0.00160 -0.00493 0.04577 0.04159 -0.51557 D18 1.44353 -0.00083 0.00125 0.05926 0.06054 1.50407 D19 -2.65302 0.00028 -0.00296 0.09468 0.09090 -2.56212 D20 -1.68726 -0.00262 -0.02534 -0.23899 -0.26423 -1.95148 D21 1.49911 -0.00291 -0.02836 -0.18720 -0.21536 1.28374 D22 2.48849 0.00184 -0.02631 -0.16472 -0.19085 2.29763 D23 -0.60834 0.00155 -0.02933 -0.11292 -0.14199 -0.75033 D24 0.51825 -0.00385 -0.02952 -0.19908 -0.22902 0.28922 D25 -2.57858 -0.00414 -0.03255 -0.14729 -0.18016 -2.75874 D26 -3.07051 -0.00187 -0.00415 0.02485 0.02062 -3.04989 D27 0.06217 -0.00201 -0.00564 0.01639 0.01067 0.07284 D28 0.02445 -0.00153 -0.00100 -0.02885 -0.02976 -0.00531 D29 -3.12604 -0.00167 -0.00249 -0.03731 -0.03972 3.11742 Item Value Threshold Converged? Maximum Force 0.033127 0.000450 NO RMS Force 0.007415 0.000300 NO Maximum Displacement 0.481752 0.001800 NO RMS Displacement 0.112008 0.001200 NO Predicted change in Energy=-4.054380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.570244 -0.951708 -1.690890 2 6 0 3.633233 -0.637533 -0.391011 3 1 0 4.451095 -1.029819 -2.300214 4 1 0 2.582968 -1.127908 -2.172822 5 1 0 4.596625 -0.448879 0.049807 6 6 0 2.457968 -0.576807 0.560545 7 1 0 2.606736 -1.334244 1.328018 8 1 0 2.485091 0.370764 1.086770 9 6 0 1.045827 -0.739890 -0.042933 10 1 0 0.382307 -0.205085 0.619299 11 1 0 0.946535 -0.272355 -1.013519 12 6 0 0.550890 -2.178671 -0.098656 13 6 0 0.360219 -2.877386 -1.181150 14 1 0 0.262840 -2.600817 0.855569 15 1 0 -0.072519 -3.867190 -1.151664 16 1 0 0.597927 -2.524477 -2.171135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338790 0.000000 3 H 1.073906 2.113727 0.000000 4 H 1.112663 2.125646 1.875033 0.000000 5 H 2.082384 1.076120 2.425132 3.075057 0.000000 6 C 2.539030 1.513405 3.515923 2.791170 2.202515 7 H 3.191941 2.119944 4.081470 3.506995 2.525341 8 H 3.262191 2.125730 4.159142 3.588946 2.491121 9 C 3.022137 2.612719 4.095757 2.655143 3.563909 10 H 4.007164 3.431655 5.075310 3.672934 4.259604 11 H 2.793600 2.781944 3.809367 2.180335 3.805914 12 C 3.627278 3.458528 4.623669 3.087977 4.402521 13 C 3.777874 4.043993 4.626129 2.997448 5.035875 14 H 4.488089 4.094874 5.474348 4.089451 4.905281 15 H 4.696863 4.974121 5.461953 3.949436 5.910100 16 H 3.396896 3.992803 4.134920 2.427096 5.022975 6 7 8 9 10 6 C 0.000000 7 H 1.088511 0.000000 8 H 1.084223 1.726282 0.000000 9 C 1.544319 2.160833 2.140388 0.000000 10 H 2.109501 2.593331 2.229761 1.079271 0.000000 11 H 2.203361 3.060502 2.681785 1.081890 1.728864 12 C 2.576327 2.641015 3.412622 1.522550 2.106875 13 C 3.567452 3.704599 4.495445 2.516840 3.222312 14 H 3.000374 2.705784 3.717815 2.209847 2.410317 15 H 4.490172 4.443315 5.432515 3.501427 4.093188 16 H 3.836046 4.206666 4.749501 2.813292 3.634913 11 12 13 14 15 11 H 0.000000 12 C 2.151174 0.000000 13 C 2.675453 1.302440 0.000000 14 H 3.063113 1.082463 2.057717 0.000000 15 H 3.739036 2.085320 1.080668 2.396905 0.000000 16 H 2.556101 2.101657 1.077553 3.046154 1.814304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625412 1.285355 0.154196 2 6 0 1.821956 0.031181 -0.270983 3 1 0 2.358312 2.056585 0.008124 4 1 0 0.685679 1.550432 0.687727 5 1 0 2.747549 -0.208955 -0.764590 6 6 0 0.821078 -1.100073 -0.176635 7 1 0 0.566942 -1.409977 -1.188678 8 1 0 1.308446 -1.959326 0.270238 9 6 0 -0.479912 -0.833978 0.611743 10 1 0 -0.798364 -1.796424 0.982028 11 1 0 -0.324252 -0.210925 1.482411 12 6 0 -1.621958 -0.283981 -0.231699 13 6 0 -2.122206 0.915602 -0.147421 14 1 0 -2.091413 -1.002854 -0.890911 15 1 0 -2.988720 1.213213 -0.720504 16 1 0 -1.730397 1.683596 0.498947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6632812 2.3488279 1.8315742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6238620153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.014969 -0.002096 -0.011012 Ang= 2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723163. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682377713 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024477186 0.005847810 0.018665870 2 6 -0.003210794 -0.012557115 -0.030622234 3 1 -0.002076515 0.001329484 -0.000206356 4 1 0.027924408 0.001520049 0.008549685 5 1 -0.000478645 -0.000446074 0.001431251 6 6 0.003925835 0.002199535 0.002200171 7 1 -0.000641298 -0.000489239 -0.000847720 8 1 0.002605900 0.002776655 -0.000529157 9 6 -0.004287822 -0.007230662 0.001427686 10 1 -0.005625178 0.002047724 0.001606942 11 1 0.004688082 0.000349527 -0.000349730 12 6 -0.000318442 0.014201888 0.015495310 13 6 -0.005856947 -0.016466978 -0.019057704 14 1 0.004267140 0.001282544 -0.002631687 15 1 0.003921729 0.003329326 0.001432378 16 1 -0.000360266 0.002305525 0.003435297 ------------------------------------------------------------------- Cartesian Forces: Max 0.030622234 RMS 0.009474664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028721460 RMS 0.005894084 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -3.50D-03 DEPred=-4.05D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-01 DXNew= 5.0454D+00 1.7491D+00 Trust test= 8.62D-01 RLast= 5.83D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00224 0.01381 0.01578 0.02067 Eigenvalues --- 0.03092 0.03231 0.03292 0.03483 0.03963 Eigenvalues --- 0.04796 0.05496 0.05840 0.09432 0.10283 Eigenvalues --- 0.12011 0.13185 0.15286 0.15704 0.16017 Eigenvalues --- 0.16063 0.16136 0.16821 0.17669 0.19305 Eigenvalues --- 0.24820 0.28157 0.28933 0.32312 0.33769 Eigenvalues --- 0.33866 0.33978 0.34477 0.35969 0.36946 Eigenvalues --- 0.37270 0.37406 0.37431 0.49502 0.59433 Eigenvalues --- 1.02039 2.30365 RFO step: Lambda=-3.63626459D-03 EMin= 1.03188197D-04 Quartic linear search produced a step of 0.13452. Iteration 1 RMS(Cart)= 0.08112768 RMS(Int)= 0.00174501 Iteration 2 RMS(Cart)= 0.00414068 RMS(Int)= 0.00030169 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00030168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52995 -0.02833 -0.00080 -0.02945 -0.03026 2.49969 R2 2.02939 -0.00168 -0.00034 -0.00302 -0.00336 2.02603 R3 2.10263 -0.02872 -0.00095 -0.04271 -0.04366 2.05897 R4 2.03357 0.00008 -0.00027 0.00112 0.00085 2.03442 R5 2.85992 -0.00026 -0.00061 0.00208 0.00147 2.86139 R6 2.05699 -0.00034 0.00060 0.00230 0.00290 2.05989 R7 2.04888 0.00224 0.00049 0.00700 0.00748 2.05637 R8 2.91834 0.00275 -0.00230 -0.00521 -0.00752 2.91082 R9 2.03953 0.00546 0.00046 0.00801 0.00847 2.04800 R10 2.04448 0.00003 0.00028 0.00115 0.00143 2.04591 R11 2.87720 -0.00489 0.00024 -0.00704 -0.00680 2.87040 R12 2.46126 0.01794 0.00155 0.02024 0.02179 2.48305 R13 2.04556 -0.00396 -0.00134 -0.01594 -0.01728 2.02828 R14 2.04217 -0.00458 -0.00093 -0.01270 -0.01363 2.02854 R15 2.03628 -0.00248 0.00186 0.01390 0.01576 2.05204 A1 2.12866 -0.00214 0.00116 -0.00296 -0.00181 2.12685 A2 2.09376 0.00638 -0.00186 0.01120 0.00933 2.10309 A3 2.06068 -0.00423 0.00076 -0.00825 -0.00750 2.05318 A4 2.07258 -0.00215 0.00065 -0.00363 -0.00302 2.06956 A5 2.19365 0.00714 -0.00136 0.02580 0.02440 2.21806 A6 2.01598 -0.00494 0.00059 -0.02169 -0.02114 1.99484 A7 1.88521 0.00012 0.00476 0.01144 0.01622 1.90143 A8 1.89737 -0.00161 0.00051 -0.00642 -0.00595 1.89143 A9 2.04898 -0.00036 -0.00551 0.00352 -0.00199 2.04699 A10 1.83643 0.00056 -0.00105 -0.00411 -0.00515 1.83129 A11 1.90394 -0.00096 0.00091 -0.01154 -0.01059 1.89335 A12 1.88055 0.00235 0.00077 0.00614 0.00688 1.88743 A13 1.84425 0.00381 -0.00411 -0.01223 -0.01611 1.82815 A14 1.97019 -0.00240 0.00599 0.01847 0.02472 1.99490 A15 1.99472 -0.00440 -0.00982 -0.06097 -0.07090 1.92382 A16 1.85449 -0.00015 0.00154 0.01126 0.01230 1.86679 A17 1.86593 0.00063 0.00184 0.03603 0.03627 1.90220 A18 1.92378 0.00301 0.00501 0.01302 0.01793 1.94171 A19 2.19562 0.00031 -0.00022 0.00631 0.00593 2.20156 A20 2.00730 -0.00097 0.00060 -0.00538 -0.00494 2.00235 A21 2.07658 0.00084 -0.00077 0.00187 0.00093 2.07751 A22 2.12622 0.00036 -0.00017 0.00054 0.00020 2.12642 A23 2.15987 -0.00343 0.00030 -0.01466 -0.01453 2.14534 A24 1.99696 0.00309 -0.00014 0.01467 0.01436 2.01131 D1 0.01084 -0.00077 0.00042 -0.00477 -0.00433 0.00651 D2 -3.08120 -0.00175 0.00569 -0.01619 -0.01052 -3.09172 D3 -3.11715 -0.00152 -0.00236 -0.00383 -0.00617 -3.12332 D4 0.07399 -0.00251 0.00291 -0.01525 -0.01236 0.06163 D5 2.03716 0.00015 0.00305 0.01508 0.01810 2.05526 D6 -2.26196 0.00005 0.00446 0.01290 0.01734 -2.24462 D7 -0.12304 0.00161 0.00177 0.01840 0.02018 -0.10286 D8 -1.05630 -0.00087 0.00816 0.00358 0.01174 -1.04456 D9 0.92777 -0.00096 0.00957 0.00141 0.01098 0.93875 D10 3.06669 0.00060 0.00688 0.00690 0.01382 3.08051 D11 -2.66309 -0.00080 0.00834 -0.07673 -0.06786 -2.73095 D12 -0.64344 0.00008 0.01089 -0.06108 -0.05020 -0.69364 D13 1.57355 -0.00165 0.01497 -0.07952 -0.06508 1.50846 D14 1.46940 0.00013 0.00522 -0.08511 -0.07937 1.39003 D15 -2.79415 0.00101 0.00777 -0.06946 -0.06170 -2.85585 D16 -0.57715 -0.00072 0.01185 -0.08791 -0.07659 -0.65374 D17 -0.51557 -0.00127 0.00559 -0.07770 -0.07157 -0.58713 D18 1.50407 -0.00038 0.00814 -0.06205 -0.05390 1.45017 D19 -2.56212 -0.00211 0.01223 -0.08049 -0.06879 -2.63091 D20 -1.95148 0.00237 -0.03554 0.10736 0.07142 -1.88006 D21 1.28374 0.00014 -0.02897 0.07184 0.04252 1.32627 D22 2.29763 -0.00026 -0.02567 0.13327 0.10825 2.40588 D23 -0.75033 -0.00249 -0.01910 0.09775 0.07935 -0.67098 D24 0.28922 -0.00196 -0.03081 0.09358 0.06245 0.35167 D25 -2.75874 -0.00419 -0.02423 0.05806 0.03354 -2.72519 D26 -3.04989 -0.00317 0.00277 -0.04405 -0.04132 -3.09121 D27 0.07284 -0.00191 0.00143 -0.00656 -0.00516 0.06768 D28 -0.00531 -0.00095 -0.00400 -0.00759 -0.01156 -0.01687 D29 3.11742 0.00031 -0.00534 0.02990 0.02459 -3.14117 Item Value Threshold Converged? Maximum Force 0.028721 0.000450 NO RMS Force 0.005894 0.000300 NO Maximum Displacement 0.331493 0.001800 NO RMS Displacement 0.083138 0.001200 NO Predicted change in Energy=-2.068327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.513560 -0.997871 -1.702362 2 6 0 3.581339 -0.700257 -0.415281 3 1 0 4.393484 -1.106576 -2.305173 4 1 0 2.547855 -1.130727 -2.189092 5 1 0 4.551167 -0.559063 0.030251 6 6 0 2.425913 -0.578158 0.555711 7 1 0 2.538959 -1.330206 1.336637 8 1 0 2.510708 0.376313 1.071404 9 6 0 1.002607 -0.685667 -0.023334 10 1 0 0.373853 -0.169153 0.692491 11 1 0 0.870518 -0.188694 -0.976066 12 6 0 0.574387 -2.141118 -0.097520 13 6 0 0.455781 -2.859198 -1.191511 14 1 0 0.296050 -2.575736 0.843569 15 1 0 0.102899 -3.872723 -1.168063 16 1 0 0.718903 -2.483168 -2.175649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322779 0.000000 3 H 1.072131 2.096751 0.000000 4 H 1.089560 2.097569 1.849433 0.000000 5 H 2.066671 1.076569 2.403921 3.043935 0.000000 6 C 2.541265 1.514181 3.512153 2.802525 2.189333 7 H 3.208708 2.133684 4.092927 3.531379 2.519978 8 H 3.253901 2.124968 4.140661 3.592128 2.474349 9 C 3.036690 2.608389 4.108771 2.697476 3.551222 10 H 4.034831 3.434706 5.101195 3.735563 4.247417 11 H 2.857962 2.815090 3.875606 2.274273 3.833670 12 C 3.538540 3.349449 4.530950 3.047973 4.281822 13 C 3.616008 3.877199 4.451677 2.891289 4.853402 14 H 4.395884 3.986885 5.372334 4.044220 4.778544 15 H 4.492533 4.767679 5.230077 3.812985 5.674803 16 H 3.200033 3.804104 3.926108 2.274718 4.822284 6 7 8 9 10 6 C 0.000000 7 H 1.090046 0.000000 8 H 1.088184 1.727238 0.000000 9 C 1.540341 2.150658 2.144906 0.000000 10 H 2.096890 2.539814 2.237691 1.083755 0.000000 11 H 2.217494 3.071700 2.683578 1.082649 1.741018 12 C 2.509522 2.563967 3.384254 1.518951 2.133770 13 C 3.483870 3.615104 4.451072 2.527428 3.285197 14 H 2.934195 2.612490 3.697461 2.196157 2.412576 15 H 4.384284 4.321146 5.372808 3.503884 4.153494 16 H 3.742095 4.120446 4.683006 2.818502 3.701345 11 12 13 14 15 11 H 0.000000 12 C 2.161364 0.000000 13 C 2.711091 1.313972 0.000000 14 H 3.055987 1.073319 2.060925 0.000000 15 H 3.768046 2.089694 1.073456 2.401280 0.000000 16 H 2.593568 2.111043 1.085891 3.050090 1.823610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578386 1.271726 0.190586 2 6 0 1.753606 0.049133 -0.283027 3 1 0 2.307159 2.044608 0.045645 4 1 0 0.681543 1.522332 0.756282 5 1 0 2.659037 -0.169093 -0.823001 6 6 0 0.782564 -1.109770 -0.200786 7 1 0 0.497294 -1.404769 -1.210635 8 1 0 1.310007 -1.971059 0.204344 9 6 0 -0.499341 -0.899478 0.626952 10 1 0 -0.812701 -1.897968 0.908639 11 1 0 -0.351103 -0.344369 1.544563 12 6 0 -1.580600 -0.265834 -0.231294 13 6 0 -2.009385 0.973388 -0.147665 14 1 0 -2.056501 -0.936251 -0.921275 15 1 0 -2.811765 1.337504 -0.760782 16 1 0 -1.574344 1.704069 0.527616 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4215380 2.5112530 1.9140790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2049638497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.014259 0.000880 0.006462 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683920673 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015782527 0.004411528 0.006423900 2 6 0.000977502 -0.007740683 -0.007393211 3 1 -0.000427891 0.001183623 -0.000839115 4 1 0.014541371 -0.000516439 0.002739260 5 1 0.000152414 -0.000426232 0.000927210 6 6 0.006440951 0.009524822 0.000800016 7 1 0.000850863 -0.000038083 -0.002639072 8 1 0.002522415 0.000875553 -0.001897041 9 6 -0.001355999 -0.009414724 0.005425363 10 1 -0.006639583 -0.001873586 -0.001853328 11 1 0.005972327 -0.000106567 0.000139122 12 6 -0.009203813 0.007599601 -0.003788878 13 6 0.002865251 -0.000146608 -0.010358542 14 1 0.001839971 -0.001622663 0.002788694 15 1 0.001399843 -0.000664286 0.001049978 16 1 -0.004153097 -0.001045255 0.008475642 ------------------------------------------------------------------- Cartesian Forces: Max 0.015782527 RMS 0.005372878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014049094 RMS 0.003584335 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -1.54D-03 DEPred=-2.07D-03 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D+00 8.9222D-01 Trust test= 7.46D-01 RLast= 2.97D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00204 0.01388 0.01601 0.02095 Eigenvalues --- 0.03055 0.03238 0.03308 0.03539 0.04009 Eigenvalues --- 0.04940 0.05640 0.06086 0.09273 0.10534 Eigenvalues --- 0.13118 0.13411 0.15253 0.15811 0.16010 Eigenvalues --- 0.16067 0.16515 0.17166 0.19221 0.22320 Eigenvalues --- 0.24751 0.28164 0.30417 0.32749 0.33740 Eigenvalues --- 0.33816 0.34077 0.34531 0.35910 0.36909 Eigenvalues --- 0.37288 0.37379 0.37491 0.52857 0.59330 Eigenvalues --- 0.68912 2.30141 RFO step: Lambda=-3.91458019D-03 EMin= 1.07071631D-04 Quartic linear search produced a step of -0.16511. Iteration 1 RMS(Cart)= 0.11579932 RMS(Int)= 0.02055576 Iteration 2 RMS(Cart)= 0.02810009 RMS(Int)= 0.00065978 Iteration 3 RMS(Cart)= 0.00067434 RMS(Int)= 0.00022427 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00022427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49969 -0.00916 0.00500 -0.02136 -0.01636 2.48333 R2 2.02603 0.00000 0.00055 -0.00042 0.00014 2.02617 R3 2.05897 -0.01405 0.00721 -0.02964 -0.02243 2.03654 R4 2.03442 0.00047 -0.00014 0.00251 0.00237 2.03679 R5 2.86139 -0.00135 -0.00024 -0.01143 -0.01167 2.84971 R6 2.05989 -0.00178 -0.00048 -0.00303 -0.00351 2.05638 R7 2.05637 0.00007 -0.00124 0.00283 0.00159 2.05796 R8 2.91082 0.00837 0.00124 0.00796 0.00921 2.92003 R9 2.04800 0.00173 -0.00140 0.00099 -0.00041 2.04759 R10 2.04591 -0.00090 -0.00024 -0.00330 -0.00354 2.04237 R11 2.87040 -0.00181 0.00112 0.00427 0.00539 2.87579 R12 2.48305 0.00170 -0.00360 0.00734 0.00375 2.48679 R13 2.02828 0.00263 0.00285 -0.00242 0.00044 2.02871 R14 2.02854 0.00019 0.00225 -0.00297 -0.00071 2.02782 R15 2.05204 -0.00905 -0.00260 0.00287 0.00027 2.05231 A1 2.12685 -0.00215 0.00030 0.00319 0.00336 2.13022 A2 2.10309 0.00566 -0.00154 -0.00008 -0.00175 2.10135 A3 2.05318 -0.00351 0.00124 -0.00340 -0.00229 2.05089 A4 2.06956 -0.00056 0.00050 0.01789 0.01775 2.08732 A5 2.21806 0.00254 -0.00403 -0.02626 -0.03092 2.18713 A6 1.99484 -0.00193 0.00349 0.01074 0.01360 2.00844 A7 1.90143 -0.00164 -0.00268 0.00678 0.00378 1.90521 A8 1.89143 -0.00294 0.00098 -0.00216 -0.00091 1.89052 A9 2.04699 0.00251 0.00033 -0.03602 -0.03579 2.01120 A10 1.83129 0.00116 0.00085 0.01130 0.01202 1.84331 A11 1.89335 -0.00100 0.00175 -0.00334 -0.00192 1.89143 A12 1.88743 0.00185 -0.00114 0.02860 0.02743 1.91487 A13 1.82815 0.00347 0.00266 0.02954 0.03223 1.86038 A14 1.99490 -0.00836 -0.00408 -0.01021 -0.01454 1.98037 A15 1.92382 0.01039 0.01171 -0.03368 -0.02213 1.90169 A16 1.86679 0.00160 -0.00203 0.01003 0.00815 1.87494 A17 1.90220 -0.00643 -0.00599 0.00329 -0.00228 1.89993 A18 1.94171 -0.00092 -0.00296 0.00480 0.00144 1.94315 A19 2.20156 0.00096 -0.00098 0.01363 0.01210 2.21366 A20 2.00235 -0.00059 0.00082 -0.00623 -0.00597 1.99639 A21 2.07751 -0.00028 -0.00015 -0.00367 -0.00437 2.07314 A22 2.12642 -0.00020 -0.00003 -0.00546 -0.00550 2.12092 A23 2.14534 -0.00135 0.00240 0.00214 0.00453 2.14987 A24 2.01131 0.00156 -0.00237 0.00302 0.00065 2.01196 D1 0.00651 -0.00044 0.00071 0.00482 0.00560 0.01211 D2 -3.09172 -0.00185 0.00174 -0.06684 -0.06517 3.12629 D3 -3.12332 -0.00058 0.00102 0.03500 0.03608 -3.08724 D4 0.06163 -0.00198 0.00204 -0.03666 -0.03469 0.02694 D5 2.05526 0.00144 -0.00299 0.12812 0.12513 2.18038 D6 -2.24462 0.00044 -0.00286 0.14376 0.14076 -2.10386 D7 -0.10286 0.00230 -0.00333 0.15413 0.15077 0.04792 D8 -1.04456 0.00006 -0.00194 0.05887 0.05703 -0.98753 D9 0.93875 -0.00095 -0.00181 0.07451 0.07267 1.01142 D10 3.08051 0.00092 -0.00228 0.08488 0.08268 -3.11999 D11 -2.73095 -0.00038 0.01120 0.02488 0.03613 -2.69482 D12 -0.69364 -0.00058 0.00829 0.05060 0.05892 -0.63472 D13 1.50846 0.00021 0.01075 0.02113 0.03228 1.54074 D14 1.39003 0.00081 0.01310 0.04553 0.05849 1.44852 D15 -2.85585 0.00061 0.01019 0.07124 0.08128 -2.77457 D16 -0.65374 0.00141 0.01265 0.04178 0.05464 -0.59910 D17 -0.58713 -0.00097 0.01182 0.01957 0.03113 -0.55600 D18 1.45017 -0.00118 0.00890 0.04528 0.05392 1.50410 D19 -2.63091 -0.00038 0.01136 0.01582 0.02728 -2.60363 D20 -1.88006 0.00267 -0.01179 -0.19734 -0.20906 -2.08912 D21 1.32627 0.00103 -0.00702 -0.26554 -0.27248 1.05378 D22 2.40588 -0.00355 -0.01787 -0.21619 -0.23419 2.17169 D23 -0.67098 -0.00519 -0.01310 -0.28438 -0.29761 -0.96859 D24 0.35167 -0.00098 -0.01031 -0.23337 -0.24363 0.10804 D25 -2.72519 -0.00262 -0.00554 -0.30157 -0.30705 -3.03224 D26 -3.09121 -0.00228 0.00682 -0.06153 -0.05471 3.13726 D27 0.06768 -0.00299 0.00085 -0.03946 -0.03861 0.02907 D28 -0.01687 -0.00058 0.00191 0.00927 0.01118 -0.00569 D29 -3.14117 -0.00130 -0.00406 0.03134 0.02728 -3.11389 Item Value Threshold Converged? Maximum Force 0.014049 0.000450 NO RMS Force 0.003584 0.000300 NO Maximum Displacement 0.536849 0.001800 NO RMS Displacement 0.133275 0.001200 NO Predicted change in Energy=-3.044217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.524146 -0.909889 -1.663875 2 6 0 3.601786 -0.739285 -0.363190 3 1 0 4.397617 -1.002969 -2.278695 4 1 0 2.565458 -0.922139 -2.155993 5 1 0 4.568809 -0.678737 0.108933 6 6 0 2.425415 -0.581449 0.567033 7 1 0 2.490333 -1.329143 1.355000 8 1 0 2.512420 0.381277 1.068596 9 6 0 1.037002 -0.697451 -0.101199 10 1 0 0.347425 -0.136959 0.518790 11 1 0 1.000004 -0.270955 -1.093576 12 6 0 0.613407 -2.159082 -0.110612 13 6 0 0.349323 -2.897116 -1.167636 14 1 0 0.530112 -2.602686 0.863444 15 1 0 0.059915 -3.926285 -1.075162 16 1 0 0.434815 -2.529135 -2.185845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314121 0.000000 3 H 1.072203 2.090941 0.000000 4 H 1.077689 2.078835 1.838042 0.000000 5 H 2.070653 1.077822 2.415616 3.033571 0.000000 6 C 2.508392 1.508004 3.487897 2.747827 2.193959 7 H 3.218408 2.129656 4.116778 3.535303 2.509137 8 H 3.187020 2.119526 4.083437 3.478459 2.504659 9 C 2.944991 2.578470 4.016039 2.570767 3.538102 10 H 3.931031 3.425136 4.997995 3.562393 4.275698 11 H 2.665477 2.742638 3.672073 2.000853 3.787965 12 C 3.527820 3.318137 4.511921 3.086116 4.229046 13 C 3.778204 3.985208 4.605533 3.128680 4.935068 14 H 4.268154 3.796324 5.233519 4.010470 4.536732 15 H 4.630996 4.817543 5.367488 4.058427 5.681441 16 H 3.526808 4.068825 4.247541 2.668888 5.077390 6 7 8 9 10 6 C 0.000000 7 H 1.088187 0.000000 8 H 1.089025 1.734373 0.000000 9 C 1.545213 2.152143 2.170008 0.000000 10 H 2.125546 2.590869 2.293046 1.083538 0.000000 11 H 2.210390 3.055546 2.718050 1.080778 1.744574 12 C 2.496298 2.521838 3.383815 1.521803 2.134449 13 C 3.561116 3.661442 4.519688 2.539432 3.234579 14 H 2.786652 2.388725 3.588268 2.194856 2.496391 15 H 4.413651 4.307872 5.400515 3.511220 4.120962 16 H 3.915904 4.266464 4.835114 2.839620 3.611813 11 12 13 14 15 11 H 0.000000 12 C 2.163492 0.000000 13 C 2.706583 1.315954 0.000000 14 H 3.080210 1.073549 2.060257 0.000000 15 H 3.774326 2.087993 1.073078 2.393991 0.000000 16 H 2.571355 2.115521 1.086034 3.051664 1.823786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589926 1.264489 0.189782 2 6 0 1.750467 0.076443 -0.348444 3 1 0 2.294369 2.058254 0.037081 4 1 0 0.752367 1.460357 0.839046 5 1 0 2.619410 -0.120084 -0.955087 6 6 0 0.818678 -1.095428 -0.167989 7 1 0 0.503241 -1.454752 -1.145505 8 1 0 1.381138 -1.914464 0.277876 9 6 0 -0.443485 -0.809512 0.676334 10 1 0 -0.753825 -1.757422 1.099664 11 1 0 -0.266704 -0.130347 1.498261 12 6 0 -1.544941 -0.295611 -0.239408 13 6 0 -2.150649 0.870443 -0.167500 14 1 0 -1.834394 -0.981617 -1.012791 15 1 0 -2.917978 1.147942 -0.864420 16 1 0 -1.897601 1.627191 0.569228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6547162 2.4041650 1.9076765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3118922208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.016989 -0.002173 -0.014931 Ang= 2.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723290. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685180097 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004638325 0.003749449 -0.001902121 2 6 0.002835059 -0.000711450 -0.000173898 3 1 -0.000205023 -0.000330524 -0.000536295 4 1 0.007921222 -0.003828390 -0.002155361 5 1 -0.000887329 -0.002132324 0.000009061 6 6 0.002420129 0.007147074 0.001432569 7 1 0.001053769 0.000712240 -0.000847415 8 1 0.000234177 -0.000062176 -0.001766034 9 6 -0.003010100 -0.011245116 0.007914419 10 1 -0.004276321 -0.000718533 -0.000643759 11 1 0.001936552 0.000740495 0.001429919 12 6 -0.004152633 0.005468741 -0.005917913 13 6 0.002768512 0.002257546 -0.008848033 14 1 -0.000264357 -0.000365999 0.002654666 15 1 -0.000094404 -0.000413616 0.000615240 16 1 -0.001640929 -0.000267416 0.008734955 ------------------------------------------------------------------- Cartesian Forces: Max 0.011245116 RMS 0.003774631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012947558 RMS 0.004010940 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.26D-03 DEPred=-3.04D-03 R= 4.14D-01 Trust test= 4.14D-01 RLast= 7.29D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00435 0.01495 0.01617 0.01836 Eigenvalues --- 0.03119 0.03197 0.03317 0.03864 0.04065 Eigenvalues --- 0.04974 0.05140 0.05883 0.08689 0.09304 Eigenvalues --- 0.10883 0.13191 0.13678 0.15332 0.16041 Eigenvalues --- 0.16071 0.16244 0.16767 0.17967 0.19409 Eigenvalues --- 0.24457 0.28019 0.28594 0.32265 0.33648 Eigenvalues --- 0.33857 0.33980 0.34122 0.36064 0.36736 Eigenvalues --- 0.37018 0.37343 0.37464 0.37985 0.60491 Eigenvalues --- 0.66600 2.31352 RFO step: Lambda=-6.67258749D-03 EMin= 5.41221419D-04 Quartic linear search produced a step of -0.27522. Iteration 1 RMS(Cart)= 0.10243845 RMS(Int)= 0.00909100 Iteration 2 RMS(Cart)= 0.01502113 RMS(Int)= 0.00141796 Iteration 3 RMS(Cart)= 0.00021778 RMS(Int)= 0.00140665 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00140665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48333 0.00442 0.00450 -0.02216 -0.01765 2.46568 R2 2.02617 0.00017 -0.00004 0.00531 0.00527 2.03144 R3 2.03654 -0.00602 0.00617 -0.06469 -0.05852 1.97802 R4 2.03679 -0.00091 -0.00065 0.00488 0.00423 2.04102 R5 2.84971 0.00720 0.00321 -0.01406 -0.01084 2.83887 R6 2.05638 -0.00104 0.00097 -0.00818 -0.00722 2.04916 R7 2.05796 -0.00085 -0.00044 -0.00106 -0.00150 2.05646 R8 2.92003 0.00562 -0.00253 0.05093 0.04840 2.96843 R9 2.04759 0.00198 0.00011 0.00154 0.00165 2.04924 R10 2.04237 -0.00109 0.00097 0.00182 0.00279 2.04517 R11 2.87579 -0.00546 -0.00148 0.00295 0.00147 2.87726 R12 2.48679 -0.00149 -0.00103 -0.00140 -0.00243 2.48436 R13 2.02871 0.00258 -0.00012 0.02171 0.02159 2.05030 R14 2.02782 0.00048 0.00020 0.00521 0.00541 2.03323 R15 2.05231 -0.00841 -0.00007 -0.04702 -0.04709 2.00522 A1 2.13022 -0.00327 -0.00093 -0.02481 -0.02574 2.10447 A2 2.10135 0.00784 0.00048 0.06938 0.06986 2.17121 A3 2.05089 -0.00446 0.00063 -0.04430 -0.04368 2.00721 A4 2.08732 -0.00632 -0.00489 0.00478 -0.00031 2.08700 A5 2.18713 0.01295 0.00851 0.02806 0.03639 2.22352 A6 2.00844 -0.00661 -0.00374 -0.03443 -0.03835 1.97009 A7 1.90521 -0.00528 -0.00104 -0.02219 -0.02327 1.88195 A8 1.89052 -0.00289 0.00025 -0.03939 -0.03943 1.85109 A9 2.01120 0.01120 0.00985 0.01526 0.02527 2.03647 A10 1.84331 0.00176 -0.00331 0.02326 0.01944 1.86275 A11 1.89143 -0.00187 0.00053 -0.00151 -0.00076 1.89067 A12 1.91487 -0.00366 -0.00755 0.02558 0.01823 1.93310 A13 1.86038 0.00075 -0.00887 0.06858 0.05939 1.91977 A14 1.98037 -0.00613 0.00400 -0.11458 -0.10891 1.87145 A15 1.90169 0.01174 0.00609 0.12913 0.13429 2.03598 A16 1.87494 0.00123 -0.00224 -0.01013 -0.01218 1.86276 A17 1.89993 -0.00428 0.00063 -0.06360 -0.06949 1.83043 A18 1.94315 -0.00343 -0.00040 -0.00928 -0.00647 1.93668 A19 2.21366 -0.00381 -0.00333 0.03566 0.03248 2.24614 A20 1.99639 0.00118 0.00164 -0.01927 -0.01748 1.97891 A21 2.07314 0.00264 0.00120 -0.01637 -0.01502 2.05812 A22 2.12092 0.00081 0.00151 -0.01878 -0.01826 2.10266 A23 2.14987 -0.00276 -0.00125 0.00254 0.00029 2.15016 A24 2.01196 0.00198 -0.00018 0.01842 0.01724 2.02920 D1 0.01211 -0.00015 -0.00154 -0.00268 -0.00399 0.00813 D2 3.12629 0.00075 0.01794 -0.07707 -0.05937 3.06692 D3 -3.08724 -0.00321 -0.00993 -0.00938 -0.01908 -3.10631 D4 0.02694 -0.00232 0.00955 -0.08377 -0.07446 -0.04752 D5 2.18038 0.00054 -0.03444 0.13579 0.10089 2.28127 D6 -2.10386 -0.00169 -0.03874 0.13066 0.09212 -2.01174 D7 0.04792 -0.00084 -0.04150 0.14419 0.10244 0.15036 D8 -0.98753 0.00138 -0.01570 0.06487 0.04905 -0.93847 D9 1.01142 -0.00084 -0.02000 0.05974 0.04029 1.05170 D10 -3.11999 0.00000 -0.02276 0.07327 0.05061 -3.06938 D11 -2.69482 -0.00073 -0.00994 -0.05673 -0.06428 -2.75910 D12 -0.63472 -0.00223 -0.01622 -0.08975 -0.10521 -0.73993 D13 1.54074 -0.00212 -0.00888 -0.08528 -0.09760 1.44314 D14 1.44852 -0.00019 -0.01610 -0.03719 -0.05078 1.39774 D15 -2.77457 -0.00168 -0.02237 -0.07021 -0.09171 -2.86628 D16 -0.59910 -0.00158 -0.01504 -0.06574 -0.08410 -0.68321 D17 -0.55600 0.00069 -0.00857 -0.07760 -0.08360 -0.63960 D18 1.50410 -0.00080 -0.01484 -0.11062 -0.12453 1.37956 D19 -2.60363 -0.00070 -0.00751 -0.10615 -0.11692 -2.72055 D20 -2.08912 0.00199 0.05754 0.20131 0.25654 -1.83258 D21 1.05378 0.00191 0.07499 0.17675 0.24943 1.30322 D22 2.17169 -0.00297 0.06445 0.08397 0.15049 2.32218 D23 -0.96859 -0.00305 0.08191 0.05941 0.14338 -0.82521 D24 0.10804 0.00026 0.06705 0.14183 0.20913 0.31717 D25 -3.03224 0.00018 0.08451 0.11727 0.20202 -2.83022 D26 3.13726 -0.00006 0.01506 -0.04087 -0.02583 3.11143 D27 0.02907 -0.00150 0.01063 -0.12381 -0.11316 -0.08410 D28 -0.00569 0.00002 -0.00308 -0.01535 -0.01845 -0.02414 D29 -3.11389 -0.00142 -0.00751 -0.09829 -0.10578 3.06352 Item Value Threshold Converged? Maximum Force 0.012948 0.000450 NO RMS Force 0.004011 0.000300 NO Maximum Displacement 0.582417 0.001800 NO RMS Displacement 0.109776 0.001200 NO Predicted change in Energy=-4.757416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.538831 -0.889923 -1.692219 2 6 0 3.609440 -0.742549 -0.397713 3 1 0 4.433332 -0.947327 -2.285665 4 1 0 2.644554 -0.937490 -2.234097 5 1 0 4.576070 -0.670323 0.078671 6 6 0 2.469535 -0.556638 0.562942 7 1 0 2.604252 -1.259160 1.377908 8 1 0 2.590600 0.439235 0.984641 9 6 0 1.021398 -0.743743 -0.016180 10 1 0 0.301701 -0.230352 0.611845 11 1 0 0.996719 -0.255300 -0.981629 12 6 0 0.504736 -2.172554 -0.115200 13 6 0 0.372234 -2.926384 -1.184094 14 1 0 0.221911 -2.595556 0.843052 15 1 0 0.015083 -3.937638 -1.097754 16 1 0 0.557590 -2.576301 -2.168497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.304779 0.000000 3 H 1.074991 2.070047 0.000000 4 H 1.046721 2.083582 1.789547 0.000000 5 H 2.064011 1.080061 2.384783 3.025067 0.000000 6 C 2.517980 1.502266 3.481910 2.828270 2.164470 7 H 3.230395 2.104785 4.106646 3.626524 2.433683 8 H 3.135503 2.084598 4.001639 3.501223 2.448262 9 C 3.027861 2.616014 4.102840 2.755237 3.556694 10 H 4.027748 3.496097 5.097057 3.753451 4.329905 11 H 2.714777 2.721154 3.740283 2.179316 3.756093 12 C 3.652103 3.429856 4.652522 3.254831 4.343966 13 C 3.799040 3.983345 4.650015 3.197131 4.935243 14 H 4.509849 4.055673 5.499235 4.252908 4.821773 15 H 4.696675 4.859840 5.465712 4.148045 5.732532 16 H 3.458108 3.976444 4.205788 2.654322 4.983041 6 7 8 9 10 6 C 0.000000 7 H 1.084369 0.000000 8 H 1.088232 1.743385 0.000000 9 C 1.570825 2.171304 2.205329 0.000000 10 H 2.192797 2.635724 2.413791 1.084413 0.000000 11 H 2.155387 3.026436 2.624701 1.082256 1.738630 12 C 2.632773 2.733427 3.518795 1.522579 2.083738 13 C 3.614762 3.784890 4.577331 2.559172 3.240210 14 H 3.047534 2.783446 3.852362 2.192412 2.377816 15 H 4.495932 4.472911 5.488777 3.519010 4.092535 16 H 3.898119 4.301241 4.813405 2.864586 3.646815 11 12 13 14 15 11 H 0.000000 12 C 2.160697 0.000000 13 C 2.750576 1.314668 0.000000 14 H 3.067016 1.084973 2.059457 0.000000 15 H 3.812703 2.078627 1.075939 2.368689 0.000000 16 H 2.643584 2.093283 1.061115 3.030260 1.814950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644395 1.250290 0.209924 2 6 0 1.760735 0.075689 -0.346158 3 1 0 2.398924 2.001840 0.063417 4 1 0 0.853794 1.533007 0.834941 5 1 0 2.627256 -0.143647 -0.952428 6 6 0 0.852626 -1.108748 -0.175127 7 1 0 0.606700 -1.483826 -1.162392 8 1 0 1.449031 -1.877444 0.312374 9 6 0 -0.486874 -0.863313 0.607812 10 1 0 -0.862674 -1.800759 1.002679 11 1 0 -0.250455 -0.238953 1.459609 12 6 0 -1.646820 -0.281655 -0.188709 13 6 0 -2.122980 0.943633 -0.171590 14 1 0 -2.116779 -1.000133 -0.852107 15 1 0 -2.938790 1.221055 -0.815900 16 1 0 -1.773500 1.693490 0.492896 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5832301 2.3349144 1.8301573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4764579815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.006618 -0.001457 0.009123 Ang= -1.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723160. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682679725 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021930416 0.000125499 -0.007537299 2 6 0.001631607 0.003960759 0.008976690 3 1 0.000017707 -0.001430462 0.000474448 4 1 -0.018446616 -0.001872974 -0.007906324 5 1 -0.001000246 -0.002298170 -0.002498927 6 6 -0.012345832 -0.011323081 0.005633522 7 1 -0.000129321 0.000337183 0.003501961 8 1 -0.006719299 -0.000399407 0.000511833 9 6 -0.000935129 0.005009825 -0.008208896 10 1 0.004793378 0.005778342 0.002815522 11 1 -0.003616748 -0.000772295 -0.001730207 12 6 0.011804182 -0.002083936 0.013364642 13 6 -0.006559078 -0.000960690 0.006196891 14 1 0.004296624 0.000989557 -0.003789127 15 1 -0.000610902 0.001874429 -0.001263040 16 1 0.005889258 0.003065420 -0.008541687 ------------------------------------------------------------------- Cartesian Forces: Max 0.021930416 RMS 0.006713499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019938197 RMS 0.005708851 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 DE= 2.50D-03 DEPred=-4.76D-03 R=-5.26D-01 Trust test=-5.26D-01 RLast= 6.84D-01 DXMaxT set to 1.50D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00597 0.01507 0.01613 0.01973 Eigenvalues --- 0.03093 0.03239 0.03297 0.03508 0.03919 Eigenvalues --- 0.05022 0.05158 0.05688 0.09909 0.10773 Eigenvalues --- 0.12416 0.13490 0.13659 0.15534 0.16002 Eigenvalues --- 0.16043 0.16328 0.16847 0.19165 0.20742 Eigenvalues --- 0.25372 0.28108 0.31114 0.32179 0.33741 Eigenvalues --- 0.33788 0.33914 0.34341 0.36011 0.36919 Eigenvalues --- 0.37225 0.37388 0.37604 0.39868 0.59476 Eigenvalues --- 0.66281 2.19733 RFO step: Lambda=-1.73218045D-03 EMin= 8.92814089D-04 Quartic linear search produced a step of -0.64457. Iteration 1 RMS(Cart)= 0.06660576 RMS(Int)= 0.00295263 Iteration 2 RMS(Cart)= 0.00619429 RMS(Int)= 0.00064957 Iteration 3 RMS(Cart)= 0.00002230 RMS(Int)= 0.00064944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46568 0.01502 0.01138 0.01801 0.02939 2.49506 R2 2.03144 -0.00017 -0.00340 0.00143 -0.00196 2.02947 R3 1.97802 0.01994 0.03772 0.01099 0.04872 2.02673 R4 2.04102 -0.00215 -0.00273 -0.00373 -0.00646 2.03456 R5 2.83887 0.00875 0.00699 0.01876 0.02575 2.86462 R6 2.04916 0.00240 0.00465 0.00028 0.00494 2.05410 R7 2.05646 -0.00091 0.00097 -0.00289 -0.00193 2.05453 R8 2.96843 -0.01500 -0.03120 -0.01313 -0.04433 2.92410 R9 2.04924 0.00118 -0.00107 0.00312 0.00205 2.05130 R10 2.04517 0.00128 -0.00180 0.00042 -0.00138 2.04379 R11 2.87726 -0.00812 -0.00094 -0.01485 -0.01580 2.86146 R12 2.48436 0.00078 0.00157 0.00018 0.00175 2.48611 R13 2.05030 -0.00485 -0.01392 0.00416 -0.00976 2.04055 R14 2.03323 -0.00166 -0.00348 0.00234 -0.00115 2.03208 R15 2.00522 0.00996 0.03035 -0.01240 0.01795 2.02317 A1 2.10447 0.00143 0.01659 -0.01417 0.00215 2.10663 A2 2.17121 -0.00334 -0.04503 0.02794 -0.01735 2.15386 A3 2.00721 0.00196 0.02815 -0.01256 0.01533 2.02254 A4 2.08700 -0.00343 0.00020 -0.02227 -0.02268 2.06432 A5 2.22352 0.00277 -0.02345 0.03407 0.01001 2.23353 A6 1.97009 0.00078 0.02472 -0.00887 0.01524 1.98533 A7 1.88195 0.00106 0.01500 -0.00479 0.01024 1.89219 A8 1.85109 0.00666 0.02542 0.00924 0.03456 1.88565 A9 2.03647 -0.00403 -0.01629 0.00336 -0.01299 2.02348 A10 1.86275 -0.00066 -0.01253 0.00344 -0.00897 1.85377 A11 1.89067 0.00249 0.00049 0.01179 0.01226 1.90292 A12 1.93310 -0.00519 -0.01175 -0.02282 -0.03457 1.89853 A13 1.91977 -0.00299 -0.03828 0.01611 -0.02127 1.89850 A14 1.87145 0.01075 0.07020 -0.02512 0.04388 1.91534 A15 2.03598 -0.01902 -0.08656 0.00815 -0.07792 1.95806 A16 1.86276 -0.00271 0.00785 -0.00555 0.00192 1.86467 A17 1.83043 0.01288 0.04479 0.01356 0.06162 1.89205 A18 1.93668 0.00181 0.00417 -0.00681 -0.00429 1.93238 A19 2.24614 -0.01032 -0.02094 -0.02669 -0.04770 2.19844 A20 1.97891 0.00493 0.01126 0.01230 0.02349 2.00240 A21 2.05812 0.00539 0.00968 0.01426 0.02387 2.08199 A22 2.10266 0.00207 0.01177 0.00199 0.01359 2.11624 A23 2.15016 -0.00202 -0.00019 -0.00387 -0.00423 2.14593 A24 2.02920 0.00005 -0.01111 0.00285 -0.00843 2.02077 D1 0.00813 0.00031 0.00257 -0.00400 -0.00114 0.00699 D2 3.06692 0.00223 0.03827 0.04244 0.08042 -3.13585 D3 -3.10631 -0.00197 0.01230 -0.06082 -0.04822 3.12865 D4 -0.04752 -0.00005 0.04800 -0.01437 0.03333 -0.01419 D5 2.28127 -0.00152 -0.06503 0.00620 -0.05898 2.22229 D6 -2.01174 0.00140 -0.05938 0.01239 -0.04719 -2.05893 D7 0.15036 -0.00285 -0.06603 -0.00786 -0.07415 0.07621 D8 -0.93847 0.00011 -0.03162 0.04933 0.01797 -0.92050 D9 1.05170 0.00304 -0.02597 0.05552 0.02976 1.08146 D10 -3.06938 -0.00121 -0.03262 0.03527 0.00280 -3.06658 D11 -2.75910 -0.00085 0.04143 0.05950 0.09977 -2.65933 D12 -0.73993 0.00033 0.06782 0.04740 0.11486 -0.62507 D13 1.44314 -0.00223 0.06291 0.02339 0.08766 1.53081 D14 1.39774 -0.00141 0.03273 0.05407 0.08568 1.48342 D15 -2.86628 -0.00023 0.05912 0.04197 0.10077 -2.76551 D16 -0.68321 -0.00279 0.05421 0.01795 0.07358 -0.60963 D17 -0.63960 0.00083 0.05389 0.05576 0.10860 -0.53101 D18 1.37956 0.00201 0.08027 0.04366 0.12368 1.50325 D19 -2.72055 -0.00055 0.07536 0.01965 0.09649 -2.62406 D20 -1.83258 -0.00321 -0.16536 0.03363 -0.13141 -1.96399 D21 1.30322 -0.00295 -0.16078 0.00611 -0.15432 1.14890 D22 2.32218 0.00278 -0.09700 -0.00240 -0.09978 2.22239 D23 -0.82521 0.00305 -0.09242 -0.02991 -0.12269 -0.94790 D24 0.31717 -0.00192 -0.13480 -0.00010 -0.13486 0.18231 D25 -2.83022 -0.00166 -0.13022 -0.02761 -0.15777 -2.98799 D26 3.11143 0.00129 0.01665 0.01181 0.02844 3.13987 D27 -0.08410 0.00356 0.07294 0.03420 0.10712 0.02303 D28 -0.02414 0.00102 0.01189 0.04040 0.05231 0.02818 D29 3.06352 0.00329 0.06818 0.06280 0.13100 -3.08867 Item Value Threshold Converged? Maximum Force 0.019938 0.000450 NO RMS Force 0.005709 0.000300 NO Maximum Displacement 0.322614 0.001800 NO RMS Displacement 0.066546 0.001200 NO Predicted change in Energy=-1.859986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.543283 -0.880293 -1.706007 2 6 0 3.589987 -0.726659 -0.395477 3 1 0 4.446282 -0.976807 -2.279286 4 1 0 2.627711 -0.935006 -2.261878 5 1 0 4.555316 -0.694320 0.080189 6 6 0 2.429129 -0.582612 0.568672 7 1 0 2.546897 -1.318209 1.360225 8 1 0 2.506349 0.391410 1.045484 9 6 0 1.016567 -0.725371 -0.046664 10 1 0 0.315448 -0.151375 0.551056 11 1 0 1.005695 -0.297034 -1.039695 12 6 0 0.549923 -2.165522 -0.079350 13 6 0 0.360534 -2.891937 -1.159738 14 1 0 0.392631 -2.611538 0.891382 15 1 0 0.027729 -3.912397 -1.094612 16 1 0 0.544506 -2.524333 -2.148289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320331 0.000000 3 H 1.073951 2.084359 0.000000 4 H 1.072500 2.110174 1.819135 0.000000 5 H 2.061381 1.076644 2.378824 3.042838 0.000000 6 C 2.550317 1.515891 3.512145 2.859306 2.184437 7 H 3.253664 2.126137 4.119497 3.643213 2.462006 8 H 3.203617 2.121490 4.085273 3.565494 2.511747 9 C 3.026833 2.596953 4.100094 2.747163 3.541158 10 H 4.005568 3.456803 5.075034 3.724679 4.300347 11 H 2.687660 2.697806 3.719720 2.128773 3.743231 12 C 3.641157 3.378203 4.629727 3.254965 4.270018 13 C 3.804604 3.962562 4.649135 3.191298 4.895215 14 H 4.435115 3.928341 5.399775 4.213002 4.654214 15 H 4.682582 4.829845 5.435509 4.121562 5.677607 16 H 3.448354 3.947016 4.199507 2.622710 4.939803 6 7 8 9 10 6 C 0.000000 7 H 1.086981 0.000000 8 H 1.087212 1.738822 0.000000 9 C 1.547369 2.161643 2.158573 0.000000 10 H 2.157296 2.644924 2.310654 1.085499 0.000000 11 H 2.166694 3.029474 2.659678 1.081528 1.740157 12 C 2.541053 2.603501 3.410389 1.514218 2.123483 13 C 3.549573 3.688769 4.499766 2.522562 3.231026 14 H 2.892751 2.556047 3.675493 2.197009 2.484791 15 H 4.429527 4.370611 5.407987 3.497589 4.115373 16 H 3.834574 4.215919 4.748743 2.806409 3.601369 11 12 13 14 15 11 H 0.000000 12 C 2.149706 0.000000 13 C 2.676596 1.315593 0.000000 14 H 3.076010 1.079811 2.070446 0.000000 15 H 3.745702 2.086868 1.075332 2.401990 0.000000 16 H 2.530323 2.099829 1.070613 3.044711 1.817695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673452 1.240574 0.196825 2 6 0 1.751176 0.035207 -0.336395 3 1 0 2.427180 1.978715 -0.004208 4 1 0 0.867472 1.555020 0.830685 5 1 0 2.591694 -0.188597 -0.970904 6 6 0 0.785363 -1.121529 -0.171799 7 1 0 0.500562 -1.474285 -1.159716 8 1 0 1.319874 -1.941767 0.301000 9 6 0 -0.494139 -0.823796 0.645869 10 1 0 -0.837147 -1.745253 1.105838 11 1 0 -0.262413 -0.139325 1.450546 12 6 0 -1.610557 -0.276331 -0.218279 13 6 0 -2.102227 0.942748 -0.164499 14 1 0 -1.996452 -0.969752 -0.950565 15 1 0 -2.897781 1.252778 -0.818192 16 1 0 -1.731393 1.691227 0.505182 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5797141 2.3727695 1.8656691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2017697748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.000366 -0.001806 0.016583 Ang= 1.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.006830 -0.000402 0.007393 Ang= 1.15 deg. Keep R1 ints in memory in canonical form, NReq=4723190. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686760074 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225418 -0.000366379 0.005529345 2 6 -0.001096081 -0.002682898 -0.004862546 3 1 -0.000332971 0.000772878 -0.000025986 4 1 0.000761176 0.000104282 0.000948125 5 1 0.000248157 0.000229709 0.000246952 6 6 -0.000714745 0.001619761 0.000310365 7 1 0.000485911 0.000456941 0.000232159 8 1 0.001323098 0.000231138 -0.000361931 9 6 -0.001293771 -0.002335138 -0.002082367 10 1 0.000427590 -0.000124662 0.001040379 11 1 -0.001477232 0.000111856 -0.000396339 12 6 0.003507847 0.000741133 0.000572359 13 6 -0.000470810 -0.003892921 0.002565358 14 1 -0.001219278 0.001249625 -0.001806702 15 1 0.000848452 0.000874447 -0.000148544 16 1 -0.001222762 0.003010228 -0.001760626 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529345 RMS 0.001723313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006486149 RMS 0.001291684 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 22 DE= -1.58D-03 DEPred=-1.86D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.5227D+00 8.6921D-01 Trust test= 8.49D-01 RLast= 2.90D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00618 0.01513 0.01653 0.01967 Eigenvalues --- 0.03121 0.03278 0.03461 0.03907 0.04222 Eigenvalues --- 0.05124 0.05269 0.05817 0.09446 0.10554 Eigenvalues --- 0.13164 0.13270 0.13874 0.15535 0.16001 Eigenvalues --- 0.16069 0.16395 0.16969 0.19537 0.21007 Eigenvalues --- 0.25065 0.28103 0.31142 0.31683 0.33754 Eigenvalues --- 0.33901 0.34066 0.34296 0.36366 0.36877 Eigenvalues --- 0.37251 0.37430 0.37542 0.39998 0.60986 Eigenvalues --- 0.68667 2.10489 RFO step: Lambda=-9.97043978D-04 EMin= 9.31894849D-04 Quartic linear search produced a step of -0.18672. Iteration 1 RMS(Cart)= 0.09005997 RMS(Int)= 0.00397173 Iteration 2 RMS(Cart)= 0.00749110 RMS(Int)= 0.00007236 Iteration 3 RMS(Cart)= 0.00003254 RMS(Int)= 0.00007021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49506 -0.00649 -0.00219 -0.00504 -0.00724 2.48783 R2 2.02947 -0.00034 -0.00062 -0.00050 -0.00111 2.02836 R3 2.02673 -0.00115 0.00183 -0.00385 -0.00202 2.02471 R4 2.03456 0.00034 0.00042 0.00023 0.00064 2.03520 R5 2.86462 -0.00113 -0.00278 0.00085 -0.00194 2.86268 R6 2.05410 -0.00009 0.00043 -0.00035 0.00007 2.05417 R7 2.05453 0.00014 0.00064 0.00034 0.00098 2.05551 R8 2.92410 0.00166 -0.00076 0.00418 0.00342 2.92752 R9 2.05130 0.00023 -0.00069 0.00217 0.00147 2.05277 R10 2.04379 0.00042 -0.00026 0.00082 0.00056 2.04435 R11 2.86146 -0.00232 0.00268 -0.00792 -0.00524 2.85622 R12 2.48611 -0.00041 0.00013 0.00161 0.00174 2.48785 R13 2.04055 -0.00196 -0.00221 -0.00424 -0.00645 2.03409 R14 2.03208 -0.00110 -0.00080 -0.00307 -0.00387 2.02822 R15 2.02317 0.00245 0.00544 0.00028 0.00572 2.02888 A1 2.10663 0.00047 0.00440 0.00160 0.00605 2.11267 A2 2.15386 -0.00065 -0.00980 0.00094 -0.00881 2.14504 A3 2.02254 0.00019 0.00529 -0.00241 0.00293 2.02547 A4 2.06432 0.00011 0.00429 0.00121 0.00524 2.06956 A5 2.23353 0.00006 -0.00866 0.00178 -0.00715 2.22638 A6 1.98533 -0.00017 0.00432 -0.00302 0.00103 1.98636 A7 1.89219 -0.00141 0.00243 -0.00024 0.00221 1.89440 A8 1.88565 -0.00063 0.00091 -0.00484 -0.00393 1.88172 A9 2.02348 0.00140 -0.00229 0.00076 -0.00153 2.02196 A10 1.85377 -0.00001 -0.00195 0.00048 -0.00148 1.85230 A11 1.90292 0.00013 -0.00215 0.00108 -0.00107 1.90185 A12 1.89853 0.00041 0.00305 0.00269 0.00573 1.90426 A13 1.89850 -0.00137 -0.00712 -0.01030 -0.01730 1.88120 A14 1.91534 0.00218 0.01214 0.00891 0.02100 1.93634 A15 1.95806 -0.00074 -0.01053 -0.00297 -0.01346 1.94460 A16 1.86467 -0.00011 0.00192 0.00104 0.00296 1.86764 A17 1.89205 0.00131 0.00147 0.00229 0.00394 1.89599 A18 1.93238 -0.00127 0.00201 0.00087 0.00276 1.93515 A19 2.19844 -0.00140 0.00284 0.00561 0.00844 2.20688 A20 2.00240 0.00071 -0.00112 -0.00487 -0.00600 1.99640 A21 2.08199 0.00070 -0.00165 -0.00051 -0.00217 2.07982 A22 2.11624 0.00125 0.00087 0.00164 0.00243 2.11868 A23 2.14593 -0.00227 0.00074 -0.00646 -0.00580 2.14012 A24 2.02077 0.00104 -0.00165 0.00534 0.00361 2.02438 D1 0.00699 -0.00055 0.00096 0.00589 0.00688 0.01387 D2 -3.13585 -0.00077 -0.00393 -0.03614 -0.04010 3.10724 D3 3.12865 0.00011 0.01257 0.01394 0.02653 -3.12800 D4 -0.01419 -0.00011 0.00768 -0.02809 -0.02044 -0.03463 D5 2.22229 0.00030 -0.00782 0.19373 0.18589 2.40818 D6 -2.05893 -0.00076 -0.00839 0.19168 0.18326 -1.87567 D7 0.07621 0.00026 -0.00528 0.19195 0.18664 0.26285 D8 -0.92050 0.00009 -0.01251 0.15329 0.14081 -0.77970 D9 1.08146 -0.00097 -0.01308 0.15124 0.13818 1.21964 D10 -3.06658 0.00004 -0.00997 0.15151 0.14156 -2.92503 D11 -2.65933 -0.00122 -0.00663 -0.14236 -0.14904 -2.80837 D12 -0.62507 -0.00092 -0.00180 -0.14201 -0.14385 -0.76892 D13 1.53081 -0.00149 0.00186 -0.13649 -0.13457 1.39624 D14 1.48342 -0.00047 -0.00652 -0.14346 -0.15001 1.33341 D15 -2.76551 -0.00016 -0.00169 -0.14311 -0.14482 -2.91033 D16 -0.60963 -0.00073 0.00197 -0.13759 -0.13554 -0.74517 D17 -0.53101 -0.00075 -0.00467 -0.14608 -0.15079 -0.68180 D18 1.50325 -0.00044 0.00016 -0.14572 -0.14560 1.35765 D19 -2.62406 -0.00101 0.00381 -0.14021 -0.13632 -2.76038 D20 -1.96399 -0.00173 -0.02336 0.05066 0.02730 -1.93669 D21 1.14890 -0.00100 -0.01776 0.06025 0.04249 1.19138 D22 2.22239 -0.00044 -0.00947 0.06381 0.05436 2.27676 D23 -0.94790 0.00029 -0.00386 0.07341 0.06955 -0.87836 D24 0.18231 -0.00037 -0.01387 0.06071 0.04684 0.22915 D25 -2.98799 0.00036 -0.00826 0.07030 0.06202 -2.92597 D26 3.13987 -0.00009 -0.00049 -0.01233 -0.01281 3.12706 D27 0.02303 -0.00151 0.00113 -0.03922 -0.03808 -0.01505 D28 0.02818 -0.00085 -0.00632 -0.02227 -0.02860 -0.00042 D29 -3.08867 -0.00226 -0.00471 -0.04915 -0.05387 3.14064 Item Value Threshold Converged? Maximum Force 0.006486 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.379970 0.001800 NO RMS Displacement 0.088540 0.001200 NO Predicted change in Energy=-8.114238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.515653 -0.895020 -1.703316 2 6 0 3.564429 -0.811099 -0.390397 3 1 0 4.405630 -1.056812 -2.281130 4 1 0 2.603387 -0.808613 -2.258540 5 1 0 4.521616 -0.895392 0.096001 6 6 0 2.416003 -0.546368 0.561366 7 1 0 2.519300 -1.205544 1.419519 8 1 0 2.526753 0.466163 0.943038 9 6 0 0.994753 -0.711796 -0.032462 10 1 0 0.301370 -0.180898 0.613579 11 1 0 0.928825 -0.254820 -1.010811 12 6 0 0.585812 -2.165787 -0.088494 13 6 0 0.428534 -2.892670 -1.174822 14 1 0 0.428030 -2.620486 0.874305 15 1 0 0.147241 -3.926962 -1.119543 16 1 0 0.570653 -2.495900 -2.162280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316502 0.000000 3 H 1.073362 2.083954 0.000000 4 H 1.071433 2.100849 1.819394 0.000000 5 H 2.061432 1.076984 2.385426 3.038255 0.000000 6 C 2.541569 1.514865 3.506986 2.838265 2.184488 7 H 3.292605 2.126894 4.156341 3.700371 2.420158 8 H 3.135910 2.118069 4.030495 3.446886 2.559449 9 C 3.029894 2.596384 4.099954 2.748180 3.533973 10 H 4.026113 3.471697 5.098188 3.733949 4.311481 11 H 2.753379 2.764194 3.787489 2.160479 3.813595 12 C 3.578613 3.286105 4.541860 3.259084 4.139867 13 C 3.714864 3.844750 4.517918 3.201206 4.728364 14 H 4.376618 3.835408 5.312547 4.222532 4.509895 15 H 4.569428 4.681606 5.265067 4.129658 5.459224 16 H 3.383267 3.865337 4.097823 2.643523 4.824062 6 7 8 9 10 6 C 0.000000 7 H 1.087019 0.000000 8 H 1.087731 1.738302 0.000000 9 C 1.549177 2.162471 2.164765 0.000000 10 H 2.146618 2.572674 2.340846 1.086279 0.000000 11 H 2.183675 3.056140 2.625017 1.081822 1.742931 12 C 2.528722 2.633353 3.429063 1.511444 2.124523 13 C 3.531220 3.734743 4.491059 2.526223 3.250885 14 H 2.889971 2.583163 3.733198 2.187808 2.456748 15 H 4.404674 4.413572 5.405171 3.498188 4.130432 16 H 3.824166 4.276861 4.716265 2.810519 3.624520 11 12 13 14 15 11 H 0.000000 12 C 2.149446 0.000000 13 C 2.689877 1.316511 0.000000 14 H 3.066078 1.076396 2.067125 0.000000 15 H 3.755972 2.087377 1.073286 2.400241 0.000000 16 H 2.544918 2.099951 1.073638 3.042485 1.820582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640148 1.232656 0.237614 2 6 0 1.688696 0.072349 -0.382474 3 1 0 2.349026 2.008012 0.017570 4 1 0 0.905118 1.464497 0.981891 5 1 0 2.465653 -0.090728 -1.110237 6 6 0 0.796071 -1.131335 -0.160700 7 1 0 0.536946 -1.552546 -1.128712 8 1 0 1.382483 -1.890557 0.352001 9 6 0 -0.504647 -0.869487 0.638997 10 1 0 -0.862108 -1.824623 1.013081 11 1 0 -0.309758 -0.245071 1.500660 12 6 0 -1.577110 -0.261347 -0.235334 13 6 0 -2.043815 0.967370 -0.160205 14 1 0 -1.964838 -0.924558 -0.989288 15 1 0 -2.800919 1.320012 -0.834282 16 1 0 -1.697664 1.674321 0.569931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4079303 2.4658745 1.9191221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9601754884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.012014 0.000868 -0.000356 Ang= -1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687434753 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076989 0.000037567 0.001688338 2 6 0.000583678 0.000921480 -0.000477259 3 1 -0.000027455 0.000014400 -0.000056138 4 1 0.000154737 -0.000583622 -0.000239935 5 1 0.000109289 -0.000769247 -0.000189330 6 6 -0.000279926 0.000652091 -0.001124575 7 1 -0.000530599 0.000187265 -0.000358587 8 1 0.000120795 0.000262794 -0.000311831 9 6 -0.000695169 -0.001564032 0.000709553 10 1 -0.000367904 -0.000300773 -0.000231269 11 1 0.000702120 0.000379624 -0.000132189 12 6 0.000497986 -0.000373145 -0.000894105 13 6 -0.000906790 0.001118950 0.000945108 14 1 0.000482841 -0.000759972 0.000478599 15 1 -0.000029317 -0.000219518 -0.000041870 16 1 0.000262703 0.000996136 0.000235489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688338 RMS 0.000620211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841965 RMS 0.000739541 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 23 DE= -6.75D-04 DEPred=-8.11D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 2.5227D+00 1.8332D+00 Trust test= 8.31D-01 RLast= 6.11D-01 DXMaxT set to 1.83D+00 ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00671 0.01514 0.01678 0.01962 Eigenvalues --- 0.03119 0.03275 0.03507 0.03918 0.04099 Eigenvalues --- 0.05096 0.05319 0.05864 0.09329 0.10614 Eigenvalues --- 0.12495 0.13512 0.13863 0.15477 0.15979 Eigenvalues --- 0.16100 0.16285 0.16998 0.18790 0.21847 Eigenvalues --- 0.24729 0.28161 0.30733 0.31682 0.33757 Eigenvalues --- 0.33889 0.34047 0.34517 0.36182 0.36873 Eigenvalues --- 0.37266 0.37406 0.37567 0.39672 0.60147 Eigenvalues --- 0.67931 2.08191 RFO step: Lambda=-2.39650096D-04 EMin= 1.23027415D-03 Quartic linear search produced a step of 0.07992. Iteration 1 RMS(Cart)= 0.04355390 RMS(Int)= 0.00110756 Iteration 2 RMS(Cart)= 0.00189164 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00001042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00136 -0.00058 -0.00138 -0.00195 2.48587 R2 2.02836 0.00001 -0.00009 0.00021 0.00012 2.02848 R3 2.02471 -0.00005 -0.00016 0.00031 0.00015 2.02486 R4 2.03520 0.00007 0.00005 0.00024 0.00029 2.03549 R5 2.86268 0.00017 -0.00015 -0.00019 -0.00034 2.86234 R6 2.05417 -0.00045 0.00001 -0.00183 -0.00182 2.05235 R7 2.05551 0.00015 0.00008 -0.00009 -0.00001 2.05551 R8 2.92752 -0.00028 0.00027 -0.00440 -0.00413 2.92339 R9 2.05277 -0.00005 0.00012 -0.00055 -0.00043 2.05234 R10 2.04435 0.00024 0.00004 0.00011 0.00015 2.04450 R11 2.85622 -0.00084 -0.00042 -0.00113 -0.00155 2.85467 R12 2.48785 -0.00191 0.00014 -0.00194 -0.00181 2.48604 R13 2.03409 0.00068 -0.00052 0.00190 0.00139 2.03548 R14 2.02822 0.00022 -0.00031 0.00104 0.00073 2.02895 R15 2.02888 0.00019 0.00046 -0.00018 0.00028 2.02916 A1 2.11267 -0.00016 0.00048 0.00109 0.00157 2.11424 A2 2.14504 0.00044 -0.00070 -0.00068 -0.00138 2.14366 A3 2.02547 -0.00028 0.00023 -0.00041 -0.00019 2.02528 A4 2.06956 -0.00049 0.00042 0.00162 0.00201 2.07157 A5 2.22638 0.00036 -0.00057 -0.00800 -0.00860 2.21778 A6 1.98636 0.00015 0.00008 0.00684 0.00689 1.99325 A7 1.89440 -0.00072 0.00018 0.00270 0.00287 1.89727 A8 1.88172 -0.00035 -0.00031 0.00062 0.00031 1.88203 A9 2.02196 0.00199 -0.00012 -0.00201 -0.00213 2.01982 A10 1.85230 0.00042 -0.00012 0.00347 0.00335 1.85565 A11 1.90185 -0.00086 -0.00009 -0.00392 -0.00400 1.89785 A12 1.90426 -0.00057 0.00046 -0.00030 0.00016 1.90442 A13 1.88120 -0.00026 -0.00138 0.00142 0.00004 1.88124 A14 1.93634 -0.00061 0.00168 -0.00370 -0.00201 1.93433 A15 1.94460 0.00124 -0.00108 -0.00157 -0.00265 1.94194 A16 1.86764 0.00023 0.00024 0.00132 0.00156 1.86919 A17 1.89599 -0.00019 0.00032 0.00002 0.00031 1.89631 A18 1.93515 -0.00044 0.00022 0.00268 0.00290 1.93804 A19 2.20688 -0.00284 0.00067 -0.00852 -0.00785 2.19904 A20 1.99640 0.00176 -0.00048 0.00565 0.00517 2.00157 A21 2.07982 0.00109 -0.00017 0.00281 0.00263 2.08246 A22 2.11868 0.00078 0.00019 0.00251 0.00267 2.12135 A23 2.14012 -0.00144 -0.00046 -0.00389 -0.00438 2.13574 A24 2.02438 0.00067 0.00029 0.00139 0.00165 2.02603 D1 0.01387 -0.00028 0.00055 -0.00824 -0.00768 0.00619 D2 3.10724 0.00026 -0.00320 0.00445 0.00124 3.10848 D3 -3.12800 -0.00073 0.00212 -0.01247 -0.01034 -3.13834 D4 -0.03463 -0.00019 -0.00163 0.00022 -0.00142 -0.03605 D5 2.40818 -0.00047 0.01486 0.07132 0.08616 2.49434 D6 -1.87567 -0.00054 0.01465 0.07707 0.09171 -1.78396 D7 0.26285 -0.00018 0.01492 0.07578 0.09069 0.35354 D8 -0.77970 0.00003 0.01125 0.08340 0.09465 -0.68504 D9 1.21964 -0.00004 0.01104 0.08915 0.10020 1.31984 D10 -2.92503 0.00032 0.01131 0.08786 0.09918 -2.82585 D11 -2.80837 -0.00048 -0.01191 -0.04172 -0.05362 -2.86198 D12 -0.76892 -0.00070 -0.01150 -0.04134 -0.05283 -0.82175 D13 1.39624 -0.00081 -0.01075 -0.04171 -0.05247 1.34377 D14 1.33341 -0.00027 -0.01199 -0.04072 -0.05271 1.28070 D15 -2.91033 -0.00049 -0.01157 -0.04034 -0.05192 -2.96225 D16 -0.74517 -0.00060 -0.01083 -0.04072 -0.05156 -0.79673 D17 -0.68180 0.00002 -0.01205 -0.04255 -0.05459 -0.73639 D18 1.35765 -0.00020 -0.01164 -0.04217 -0.05381 1.30384 D19 -2.76038 -0.00031 -0.01089 -0.04255 -0.05345 -2.81383 D20 -1.93669 -0.00051 0.00218 -0.01927 -0.01709 -1.95378 D21 1.19138 -0.00033 0.00340 -0.02385 -0.02045 1.17093 D22 2.27676 -0.00081 0.00434 -0.02010 -0.01575 2.26101 D23 -0.87836 -0.00063 0.00556 -0.02467 -0.01911 -0.89747 D24 0.22915 -0.00072 0.00374 -0.02325 -0.01951 0.20964 D25 -2.92597 -0.00054 0.00496 -0.02783 -0.02287 -2.94884 D26 3.12706 0.00007 -0.00102 -0.00168 -0.00270 3.12436 D27 -0.01505 0.00010 -0.00304 0.01346 0.01042 -0.00464 D28 -0.00042 -0.00012 -0.00229 0.00308 0.00079 0.00037 D29 3.14064 -0.00009 -0.00431 0.01822 0.01391 -3.12863 Item Value Threshold Converged? Maximum Force 0.002842 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.204037 0.001800 NO RMS Displacement 0.043375 0.001200 NO Predicted change in Energy=-1.344281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.509423 -0.889121 -1.699091 2 6 0 3.553225 -0.840195 -0.385263 3 1 0 4.391026 -1.092699 -2.276648 4 1 0 2.607438 -0.734026 -2.256320 5 1 0 4.497235 -1.003364 0.107123 6 6 0 2.408208 -0.526553 0.555395 7 1 0 2.504986 -1.147564 1.441114 8 1 0 2.523657 0.502205 0.889278 9 6 0 0.988257 -0.712986 -0.029551 10 1 0 0.290383 -0.195636 0.622238 11 1 0 0.911240 -0.254059 -1.006263 12 6 0 0.605853 -2.173364 -0.084786 13 6 0 0.440143 -2.888466 -1.176507 14 1 0 0.480376 -2.642134 0.876838 15 1 0 0.182093 -3.929723 -1.132157 16 1 0 0.564443 -2.474322 -2.159386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315468 0.000000 3 H 1.073424 2.083988 0.000000 4 H 1.071511 2.099200 1.819408 0.000000 5 H 2.061851 1.077137 2.387808 3.038048 0.000000 6 C 2.535121 1.514685 3.503221 2.826390 2.189140 7 H 3.307049 2.128129 4.169162 3.721898 2.401954 8 H 3.099545 2.118137 4.006729 3.380839 2.602598 9 C 3.028971 2.592638 4.095420 2.753305 3.523624 10 H 4.028860 3.475148 5.101327 3.734261 4.314554 11 H 2.762946 2.776559 3.798171 2.161041 3.828896 12 C 3.561739 3.248789 4.505511 3.285361 4.067995 13 C 3.700129 3.809562 4.477116 3.241107 4.654172 14 H 4.345525 3.779190 5.257224 4.240512 4.406040 15 H 4.542884 4.633310 5.203237 4.166355 5.359090 16 H 3.376040 3.840664 4.070058 2.685490 4.771544 6 7 8 9 10 6 C 0.000000 7 H 1.086057 0.000000 8 H 1.087727 1.739715 0.000000 9 C 1.546990 2.156891 2.162959 0.000000 10 H 2.144565 2.545819 2.354954 1.086052 0.000000 11 H 2.180353 3.054182 2.600942 1.081902 1.743815 12 C 2.523946 2.643358 3.432994 1.510625 2.123867 13 C 3.528654 3.761151 4.483877 2.519653 3.241797 14 H 2.880199 2.578990 3.749936 2.191140 2.467037 15 H 4.402838 4.444993 5.404730 3.494715 4.127110 16 H 3.816191 4.299953 4.689626 2.796091 3.606238 11 12 13 14 15 11 H 0.000000 12 C 2.150840 0.000000 13 C 2.681608 1.315556 0.000000 14 H 3.071582 1.077130 2.068459 0.000000 15 H 3.749401 2.088386 1.073672 2.404770 0.000000 16 H 2.525774 2.096725 1.073786 3.042020 1.821972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637178 1.224961 0.250924 2 6 0 1.664247 0.083547 -0.402450 3 1 0 2.317010 2.019519 0.008550 4 1 0 0.946027 1.423169 1.045380 5 1 0 2.389613 -0.045453 -1.188215 6 6 0 0.800591 -1.134587 -0.148442 7 1 0 0.552999 -1.591045 -1.102309 8 1 0 1.401864 -1.862426 0.391809 9 6 0 -0.508750 -0.878022 0.634487 10 1 0 -0.875534 -1.836220 0.990625 11 1 0 -0.321919 -0.265045 1.506190 12 6 0 -1.563196 -0.255702 -0.250301 13 6 0 -2.032295 0.969256 -0.149750 14 1 0 -1.930277 -0.898440 -1.032827 15 1 0 -2.773684 1.344401 -0.829735 16 1 0 -1.692746 1.654828 0.603718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3743209 2.4917258 1.9389308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3076640385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003521 -0.000278 -0.000118 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687596547 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439264 -0.000170915 0.000208753 2 6 0.000522997 -0.000258967 0.000404015 3 1 -0.000057432 0.000029085 -0.000044752 4 1 0.000144895 -0.000298794 -0.000423485 5 1 -0.000119120 0.000021588 -0.000317406 6 6 0.000464942 0.001250488 -0.000347372 7 1 -0.000123428 0.000091852 0.000066280 8 1 -0.000057354 0.000175998 0.000196889 9 6 -0.000765715 -0.001383232 0.001090632 10 1 -0.000445815 0.000130388 -0.000184849 11 1 0.000172100 -0.000077282 -0.000198596 12 6 0.000368796 -0.000015297 -0.000642385 13 6 -0.000202840 -0.000263913 0.000058519 14 1 0.000191300 -0.000105244 0.000019359 15 1 -0.000124772 0.000124548 -0.000056635 16 1 -0.000407818 0.000749697 0.000171034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383232 RMS 0.000425723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943120 RMS 0.000620347 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -1.62D-04 DEPred=-1.34D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 3.0830D+00 8.5506D-01 Trust test= 1.20D+00 RLast= 2.85D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00102 0.00572 0.01512 0.01738 0.01941 Eigenvalues --- 0.03130 0.03304 0.03594 0.04007 0.04119 Eigenvalues --- 0.05136 0.05313 0.05884 0.09438 0.10557 Eigenvalues --- 0.12604 0.13599 0.14168 0.15151 0.15795 Eigenvalues --- 0.16076 0.16334 0.17053 0.18725 0.21044 Eigenvalues --- 0.23870 0.28715 0.31049 0.31788 0.33756 Eigenvalues --- 0.33906 0.34023 0.34591 0.36184 0.36890 Eigenvalues --- 0.37223 0.37405 0.37541 0.39671 0.61717 Eigenvalues --- 0.67992 2.00939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-3.01862656D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45910 -0.45910 Iteration 1 RMS(Cart)= 0.03815457 RMS(Int)= 0.00084068 Iteration 2 RMS(Cart)= 0.00163203 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48587 0.00026 -0.00090 0.00226 0.00136 2.48723 R2 2.02848 -0.00003 0.00005 -0.00004 0.00002 2.02849 R3 2.02486 0.00006 0.00007 0.00103 0.00110 2.02596 R4 2.03549 -0.00025 0.00013 -0.00116 -0.00103 2.03447 R5 2.86234 0.00095 -0.00016 0.00225 0.00209 2.86443 R6 2.05235 -0.00001 -0.00084 -0.00013 -0.00097 2.05138 R7 2.05551 0.00022 0.00000 0.00039 0.00039 2.05589 R8 2.92339 0.00112 -0.00190 0.00065 -0.00125 2.92214 R9 2.05234 0.00024 -0.00020 0.00058 0.00038 2.05272 R10 2.04450 0.00013 0.00007 0.00013 0.00020 2.04470 R11 2.85467 -0.00041 -0.00071 0.00023 -0.00048 2.85418 R12 2.48604 -0.00038 -0.00083 0.00104 0.00021 2.48625 R13 2.03548 0.00004 0.00064 0.00022 0.00085 2.03633 R14 2.02895 -0.00009 0.00033 0.00007 0.00040 2.02935 R15 2.02916 0.00009 0.00013 -0.00075 -0.00062 2.02854 A1 2.11424 -0.00023 0.00072 -0.00077 -0.00005 2.11419 A2 2.14366 0.00059 -0.00064 0.00272 0.00208 2.14574 A3 2.02528 -0.00037 -0.00009 -0.00195 -0.00204 2.02325 A4 2.07157 -0.00094 0.00092 -0.00251 -0.00160 2.06997 A5 2.21778 0.00143 -0.00395 -0.00190 -0.00585 2.21192 A6 1.99325 -0.00049 0.00316 0.00410 0.00726 2.00050 A7 1.89727 -0.00087 0.00132 0.00098 0.00227 1.89954 A8 1.88203 -0.00015 0.00014 0.00597 0.00611 1.88814 A9 2.01982 0.00193 -0.00098 -0.00609 -0.00707 2.01275 A10 1.85565 0.00018 0.00154 -0.00013 0.00140 1.85705 A11 1.89785 -0.00049 -0.00184 0.00000 -0.00184 1.89600 A12 1.90442 -0.00071 0.00007 -0.00027 -0.00018 1.90424 A13 1.88124 -0.00061 0.00002 0.00361 0.00361 1.88484 A14 1.93433 -0.00029 -0.00092 -0.00191 -0.00283 1.93150 A15 1.94194 0.00194 -0.00122 0.00515 0.00392 1.94587 A16 1.86919 0.00021 0.00071 -0.00145 -0.00073 1.86846 A17 1.89631 -0.00021 0.00014 0.00180 0.00192 1.89823 A18 1.93804 -0.00110 0.00133 -0.00703 -0.00570 1.93234 A19 2.19904 -0.00134 -0.00360 -0.00126 -0.00487 2.19417 A20 2.00157 0.00071 0.00237 0.00011 0.00248 2.00404 A21 2.08246 0.00064 0.00121 0.00127 0.00247 2.08493 A22 2.12135 0.00051 0.00123 0.00047 0.00168 2.12303 A23 2.13574 -0.00090 -0.00201 0.00012 -0.00191 2.13384 A24 2.02603 0.00040 0.00076 -0.00047 0.00027 2.02630 D1 0.00619 -0.00008 -0.00353 0.00583 0.00230 0.00848 D2 3.10848 0.00005 0.00057 -0.00425 -0.00368 3.10480 D3 -3.13834 -0.00027 -0.00475 0.00539 0.00064 -3.13770 D4 -0.03605 -0.00015 -0.00065 -0.00469 -0.00533 -0.04138 D5 2.49434 -0.00012 0.03956 0.04521 0.08476 2.57911 D6 -1.78396 -0.00043 0.04210 0.04868 0.09080 -1.69316 D7 0.35354 -0.00015 0.04164 0.04877 0.09041 0.44395 D8 -0.68504 -0.00001 0.04345 0.03539 0.07884 -0.60621 D9 1.31984 -0.00032 0.04600 0.03887 0.08487 1.40471 D10 -2.82585 -0.00004 0.04553 0.03896 0.08449 -2.74136 D11 -2.86198 -0.00031 -0.02462 -0.01268 -0.03728 -2.89927 D12 -0.82175 -0.00058 -0.02426 -0.01336 -0.03761 -0.85936 D13 1.34377 -0.00080 -0.02409 -0.02012 -0.04422 1.29955 D14 1.28070 -0.00014 -0.02420 -0.00963 -0.03383 1.24687 D15 -2.96225 -0.00041 -0.02384 -0.01031 -0.03416 -2.99641 D16 -0.79673 -0.00063 -0.02367 -0.01708 -0.04076 -0.83749 D17 -0.73639 0.00029 -0.02506 -0.00934 -0.03439 -0.77078 D18 1.30384 0.00003 -0.02470 -0.01001 -0.03472 1.26912 D19 -2.81383 -0.00020 -0.02454 -0.01678 -0.04132 -2.85515 D20 -1.95378 -0.00068 -0.00785 -0.02440 -0.03225 -1.98602 D21 1.17093 -0.00036 -0.00939 -0.01567 -0.02506 1.14587 D22 2.26101 -0.00095 -0.00723 -0.03302 -0.04026 2.22075 D23 -0.89747 -0.00064 -0.00877 -0.02429 -0.03307 -0.93054 D24 0.20964 -0.00044 -0.00896 -0.02826 -0.03722 0.17241 D25 -2.94884 -0.00012 -0.01050 -0.01953 -0.03003 -2.97887 D26 3.12436 0.00029 -0.00124 0.01484 0.01361 3.13797 D27 -0.00464 -0.00033 0.00478 0.00226 0.00705 0.00241 D28 0.00037 -0.00004 0.00036 0.00576 0.00612 0.00648 D29 -3.12863 -0.00066 0.00639 -0.00683 -0.00044 -3.12908 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.159986 0.001800 NO RMS Displacement 0.038325 0.001200 NO Predicted change in Energy=-6.561803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.515489 -0.874320 -1.694449 2 6 0 3.546965 -0.863249 -0.378684 3 1 0 4.391502 -1.109250 -2.268616 4 1 0 2.629714 -0.657745 -2.258261 5 1 0 4.476112 -1.088025 0.116508 6 6 0 2.404881 -0.508143 0.552535 7 1 0 2.498880 -1.093866 1.461654 8 1 0 2.516978 0.533634 0.845337 9 6 0 0.987558 -0.721004 -0.027997 10 1 0 0.279899 -0.209920 0.618499 11 1 0 0.904716 -0.270302 -1.008173 12 6 0 0.625907 -2.186459 -0.081522 13 6 0 0.435668 -2.891126 -1.176158 14 1 0 0.532585 -2.664788 0.879557 15 1 0 0.182850 -3.934125 -1.137899 16 1 0 0.528280 -2.463314 -2.156318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316187 0.000000 3 H 1.073433 2.084610 0.000000 4 H 1.072094 2.101521 1.818752 0.000000 5 H 2.061075 1.076594 2.386719 3.038726 0.000000 6 C 2.533075 1.515792 3.502411 2.823739 2.194625 7 H 3.323052 2.130378 4.182961 3.747677 2.391422 8 H 3.070809 2.123766 3.988685 3.326321 2.645595 9 C 3.031666 2.587234 4.093646 2.770335 3.510782 10 H 4.032393 3.477777 5.103871 3.741380 4.316395 11 H 2.766215 2.780166 3.801345 2.165283 3.832551 12 C 3.559905 3.220523 4.485918 3.330226 4.008723 13 C 3.717718 3.798475 4.474055 3.312518 4.609485 14 H 4.327701 3.730308 5.217464 4.274585 4.315070 15 H 4.558359 4.617787 5.193379 4.239932 5.301502 16 H 3.414915 3.851318 4.095191 2.772454 4.758418 6 7 8 9 10 6 C 0.000000 7 H 1.085544 0.000000 8 H 1.087932 1.740382 0.000000 9 C 1.546328 2.154571 2.162395 0.000000 10 H 2.146820 2.533011 2.368301 1.086253 0.000000 11 H 2.177813 3.052812 2.584802 1.082008 1.743589 12 C 2.526564 2.661425 3.440076 1.510369 2.125196 13 C 3.541862 3.800663 4.488571 2.516403 3.230159 14 H 2.874640 2.583205 3.764158 2.192932 2.481609 15 H 4.419541 4.493189 5.416848 3.493363 4.118745 16 H 3.831738 4.341472 4.684715 2.788608 3.583168 11 12 13 14 15 11 H 0.000000 12 C 2.146642 0.000000 13 C 2.667760 1.315665 0.000000 14 H 3.071737 1.077581 2.070408 0.000000 15 H 3.736511 2.089634 1.073884 2.409079 0.000000 16 H 2.503846 2.095462 1.073459 3.042557 1.822027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646276 1.220386 0.258017 2 6 0 1.645571 0.093281 -0.421678 3 1 0 2.302482 2.027639 -0.006550 4 1 0 1.001423 1.396074 1.096279 5 1 0 2.325649 -0.009496 -1.249920 6 6 0 0.809769 -1.138174 -0.134315 7 1 0 0.575769 -1.629884 -1.073394 8 1 0 1.419273 -1.836916 0.434774 9 6 0 -0.509390 -0.878665 0.629626 10 1 0 -0.883801 -1.833765 0.986760 11 1 0 -0.331294 -0.261887 1.500607 12 6 0 -1.552574 -0.251693 -0.264739 13 6 0 -2.041133 0.963519 -0.140055 14 1 0 -1.896567 -0.881231 -1.068810 15 1 0 -2.781570 1.345287 -0.817723 16 1 0 -1.722478 1.632251 0.636842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3637590 2.4897530 1.9434226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2977879842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001246 -0.000756 -0.001032 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687677532 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459249 -0.000453477 0.000652195 2 6 0.000379521 0.000633098 -0.000667102 3 1 0.000003673 -0.000011024 0.000006025 4 1 0.000191622 -0.000199843 -0.000057411 5 1 -0.000060983 0.000004447 0.000038257 6 6 0.000345292 0.000558906 -0.000170410 7 1 0.000068907 0.000007715 0.000190359 8 1 0.000137823 -0.000114513 0.000033965 9 6 -0.000973229 -0.001106585 0.000212177 10 1 -0.000204639 0.000037798 0.000051570 11 1 0.000011094 0.000102946 -0.000125706 12 6 0.000134659 0.000024020 -0.000288700 13 6 -0.000608461 -0.000489781 0.000535374 14 1 0.000112976 0.000030561 -0.000324142 15 1 0.000325933 0.000194560 0.000032239 16 1 -0.000323435 0.000781173 -0.000118690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106585 RMS 0.000374524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534100 RMS 0.000607638 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -8.10D-05 DEPred=-6.56D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 3.0830D+00 7.6073D-01 Trust test= 1.23D+00 RLast= 2.54D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00084 0.00489 0.01509 0.01774 0.01934 Eigenvalues --- 0.03248 0.03361 0.03617 0.04026 0.04117 Eigenvalues --- 0.05140 0.05437 0.06022 0.09452 0.10525 Eigenvalues --- 0.12562 0.13505 0.14175 0.15178 0.15765 Eigenvalues --- 0.16085 0.16359 0.17067 0.18442 0.20615 Eigenvalues --- 0.24147 0.28804 0.31222 0.31939 0.33758 Eigenvalues --- 0.33907 0.34106 0.34687 0.36211 0.36904 Eigenvalues --- 0.37263 0.37467 0.37587 0.39672 0.61741 Eigenvalues --- 0.68143 1.92810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-2.17160139D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18596 0.02368 -0.20964 Iteration 1 RMS(Cart)= 0.02111606 RMS(Int)= 0.00023384 Iteration 2 RMS(Cart)= 0.00037526 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 -0.00061 -0.00016 -0.00025 -0.00041 2.48683 R2 2.02849 0.00000 0.00003 0.00023 0.00026 2.02875 R3 2.02596 -0.00017 0.00024 0.00025 0.00048 2.02645 R4 2.03447 -0.00004 -0.00013 -0.00002 -0.00015 2.03432 R5 2.86443 0.00076 0.00032 0.00098 0.00130 2.86573 R6 2.05138 0.00016 -0.00056 0.00021 -0.00036 2.05102 R7 2.05589 -0.00009 0.00007 -0.00062 -0.00054 2.05535 R8 2.92214 0.00147 -0.00110 0.00268 0.00158 2.92372 R9 2.05272 0.00018 -0.00002 0.00003 0.00001 2.05273 R10 2.04470 0.00016 0.00007 0.00020 0.00027 2.04497 R11 2.85418 -0.00043 -0.00041 0.00065 0.00024 2.85442 R12 2.48625 -0.00055 -0.00034 -0.00005 -0.00039 2.48586 R13 2.03633 -0.00031 0.00045 -0.00055 -0.00010 2.03624 R14 2.02935 -0.00026 0.00023 -0.00020 0.00003 2.02938 R15 2.02854 0.00039 -0.00006 0.00092 0.00086 2.02941 A1 2.11419 -0.00013 0.00032 0.00045 0.00076 2.11495 A2 2.14574 0.00024 0.00010 -0.00074 -0.00064 2.14510 A3 2.02325 -0.00011 -0.00042 0.00030 -0.00012 2.02313 A4 2.06997 -0.00074 0.00012 0.00021 0.00033 2.07030 A5 2.21192 0.00163 -0.00289 -0.00115 -0.00404 2.20788 A6 2.00050 -0.00088 0.00279 0.00100 0.00379 2.00429 A7 1.89954 -0.00107 0.00102 -0.00032 0.00069 1.90023 A8 1.88814 -0.00060 0.00120 -0.00027 0.00092 1.88906 A9 2.01275 0.00253 -0.00176 0.00072 -0.00105 2.01171 A10 1.85705 0.00024 0.00096 -0.00060 0.00036 1.85741 A11 1.89600 -0.00051 -0.00118 0.00111 -0.00007 1.89593 A12 1.90424 -0.00075 0.00000 -0.00075 -0.00075 1.90349 A13 1.88484 -0.00068 0.00068 -0.00072 -0.00004 1.88480 A14 1.93150 -0.00004 -0.00095 0.00106 0.00011 1.93160 A15 1.94587 0.00136 0.00017 0.00224 0.00241 1.94827 A16 1.86846 0.00016 0.00019 -0.00045 -0.00026 1.86820 A17 1.89823 -0.00015 0.00042 -0.00153 -0.00111 1.89711 A18 1.93234 -0.00071 -0.00045 -0.00076 -0.00121 1.93113 A19 2.19417 -0.00082 -0.00255 -0.00160 -0.00415 2.19002 A20 2.00404 0.00050 0.00154 0.00115 0.00269 2.00673 A21 2.08493 0.00032 0.00101 0.00043 0.00144 2.08637 A22 2.12303 0.00032 0.00087 0.00025 0.00112 2.12415 A23 2.13384 -0.00074 -0.00127 -0.00046 -0.00173 2.13210 A24 2.02630 0.00042 0.00040 0.00019 0.00059 2.02689 D1 0.00848 -0.00009 -0.00118 0.00102 -0.00016 0.00832 D2 3.10480 0.00011 -0.00042 0.00273 0.00230 3.10711 D3 -3.13770 -0.00023 -0.00205 0.00250 0.00046 -3.13724 D4 -0.04138 -0.00002 -0.00129 0.00421 0.00292 -0.03846 D5 2.57911 0.00000 0.03383 0.00761 0.04143 2.62053 D6 -1.69316 -0.00059 0.03611 0.00659 0.04271 -1.65045 D7 0.44395 -0.00028 0.03583 0.00590 0.04172 0.48567 D8 -0.60621 0.00020 0.03450 0.00925 0.04374 -0.56246 D9 1.40471 -0.00039 0.03679 0.00823 0.04502 1.44973 D10 -2.74136 -0.00008 0.03650 0.00753 0.04404 -2.69733 D11 -2.89927 -0.00025 -0.01817 0.00315 -0.01502 -2.91429 D12 -0.85936 -0.00047 -0.01807 0.00277 -0.01530 -0.87466 D13 1.29955 -0.00044 -0.01922 0.00416 -0.01506 1.28449 D14 1.24687 -0.00022 -0.01734 0.00221 -0.01514 1.23174 D15 -2.99641 -0.00044 -0.01724 0.00183 -0.01541 -3.01182 D16 -0.83749 -0.00041 -0.01839 0.00322 -0.01517 -0.85267 D17 -0.77078 0.00017 -0.01784 0.00271 -0.01512 -0.78590 D18 1.26912 -0.00005 -0.01774 0.00234 -0.01540 1.25372 D19 -2.85515 -0.00002 -0.01889 0.00373 -0.01516 -2.87031 D20 -1.98602 -0.00069 -0.00958 -0.01150 -0.02108 -2.00710 D21 1.14587 -0.00053 -0.00895 -0.01454 -0.02349 1.12238 D22 2.22075 -0.00058 -0.01079 -0.01099 -0.02177 2.19898 D23 -0.93054 -0.00042 -0.01016 -0.01403 -0.02418 -0.95472 D24 0.17241 -0.00028 -0.01101 -0.00908 -0.02009 0.15232 D25 -2.97887 -0.00012 -0.01038 -0.01212 -0.02250 -3.00138 D26 3.13797 -0.00015 0.00196 -0.00567 -0.00371 3.13426 D27 0.00241 -0.00035 0.00349 -0.00280 0.00069 0.00311 D28 0.00648 -0.00032 0.00130 -0.00250 -0.00120 0.00528 D29 -3.12908 -0.00051 0.00283 0.00037 0.00320 -3.12587 Item Value Threshold Converged? Maximum Force 0.002534 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.082077 0.001800 NO RMS Displacement 0.021189 0.001200 NO Predicted change in Energy=-2.410713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.524895 -0.863221 -1.691018 2 6 0 3.547205 -0.871723 -0.375263 3 1 0 4.398121 -1.113238 -2.263314 4 1 0 2.648878 -0.614312 -2.257208 5 1 0 4.466180 -1.128406 0.123218 6 6 0 2.403402 -0.500785 0.548765 7 1 0 2.496470 -1.069481 1.468504 8 1 0 2.512655 0.546228 0.822255 9 6 0 0.986705 -0.726502 -0.030665 10 1 0 0.275628 -0.217545 0.613769 11 1 0 0.900162 -0.280576 -1.012863 12 6 0 0.632255 -2.194026 -0.078925 13 6 0 0.424444 -2.893695 -1.173324 14 1 0 0.563098 -2.677233 0.881700 15 1 0 0.181394 -3.939104 -1.137208 16 1 0 0.496495 -2.458384 -2.152410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315972 0.000000 3 H 1.073570 2.084975 0.000000 4 H 1.072349 2.101183 1.819015 0.000000 5 H 2.061018 1.076515 2.387550 3.038636 0.000000 6 C 2.530956 1.516480 3.501684 2.818977 2.197738 7 H 3.329081 2.131344 4.188634 3.756505 2.386006 8 H 3.054132 2.124837 3.978636 3.293707 2.666330 9 C 3.036096 2.587663 4.095369 2.780809 3.505989 10 H 4.035676 3.479849 5.106350 3.745964 4.316368 11 H 2.772831 2.786185 3.806923 2.172044 3.837444 12 C 3.568930 3.214535 4.485689 3.362615 3.984393 13 C 3.742142 3.804853 4.488676 3.364297 4.597053 14 H 4.322241 3.707387 5.200441 4.296378 4.267108 15 H 4.576764 4.617150 5.199463 4.289186 5.277129 16 H 3.453786 3.870734 4.128487 2.836254 4.765052 6 7 8 9 10 6 C 0.000000 7 H 1.085355 0.000000 8 H 1.087644 1.740234 0.000000 9 C 1.547164 2.155117 2.162369 0.000000 10 H 2.147527 2.527549 2.372995 1.086260 0.000000 11 H 2.178739 3.054137 2.579031 1.082152 1.743545 12 C 2.529431 2.671036 3.443403 1.510494 2.124496 13 C 3.550758 3.821034 4.491773 2.513669 3.221431 14 H 2.869580 2.582079 3.767626 2.194813 2.490881 15 H 4.427399 4.514869 5.421483 3.491959 4.113976 16 H 3.842504 4.363481 4.684147 2.782360 3.566775 11 12 13 14 15 11 H 0.000000 12 C 2.145997 0.000000 13 C 2.660910 1.315459 0.000000 14 H 3.073588 1.077530 2.071039 0.000000 15 H 3.730538 2.090104 1.073899 2.411224 0.000000 16 H 2.490855 2.094674 1.073916 3.042721 1.822761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659939 1.215115 0.260027 2 6 0 1.641045 0.095147 -0.430695 3 1 0 2.305625 2.027297 -0.015661 4 1 0 1.040662 1.379782 1.119860 5 1 0 2.295369 0.002319 -1.280476 6 6 0 0.812509 -1.138142 -0.126989 7 1 0 0.585011 -1.646457 -1.058578 8 1 0 1.423498 -1.823537 0.456017 9 6 0 -0.511767 -0.874373 0.628282 10 1 0 -0.889489 -1.827852 0.986282 11 1 0 -0.338389 -0.255020 1.498567 12 6 0 -1.551066 -0.249029 -0.271937 13 6 0 -2.052527 0.959330 -0.134690 14 1 0 -1.877310 -0.869849 -1.089994 15 1 0 -2.786527 1.346547 -0.816281 16 1 0 -1.747248 1.618483 0.656271 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3758863 2.4744783 1.9396903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1760466553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000211 -0.000441 0.000062 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687704951 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557582 -0.000425291 0.000198013 2 6 0.000027342 0.000382642 -0.000573977 3 1 -0.000061422 0.000061945 0.000065414 4 1 0.000198107 -0.000271870 -0.000038164 5 1 -0.000145091 0.000092910 0.000129954 6 6 0.000296461 0.000389701 -0.000218778 7 1 0.000004831 -0.000049125 0.000173462 8 1 0.000076279 0.000013528 0.000134938 9 6 -0.001074241 -0.001052101 0.000575182 10 1 -0.000115010 0.000260288 0.000160037 11 1 0.000058360 0.000004126 -0.000048861 12 6 0.000805457 0.000331067 -0.000515707 13 6 -0.000284398 -0.000744171 0.000093827 14 1 -0.000039689 0.000176407 -0.000284042 15 1 0.000110120 0.000271429 0.000036544 16 1 -0.000414688 0.000558516 0.000112158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074241 RMS 0.000370640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027355 RMS 0.000508516 Search for a local minimum. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -2.74D-05 DEPred=-2.41D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.0830D+00 3.8331D-01 Trust test= 1.14D+00 RLast= 1.28D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00070 0.00428 0.01524 0.01799 0.01921 Eigenvalues --- 0.03262 0.03404 0.03630 0.04030 0.04144 Eigenvalues --- 0.05170 0.05483 0.06204 0.09546 0.10504 Eigenvalues --- 0.12603 0.13725 0.14324 0.15476 0.15871 Eigenvalues --- 0.16108 0.16377 0.17241 0.19522 0.20813 Eigenvalues --- 0.24288 0.28925 0.31257 0.32087 0.33770 Eigenvalues --- 0.33909 0.34120 0.34719 0.36208 0.36912 Eigenvalues --- 0.37268 0.37507 0.37603 0.39691 0.62176 Eigenvalues --- 0.68177 1.62645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.51007281D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32913 -0.04484 -0.36034 0.07605 Iteration 1 RMS(Cart)= 0.01791420 RMS(Int)= 0.00015779 Iteration 2 RMS(Cart)= 0.00025766 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48683 -0.00024 0.00040 -0.00036 0.00004 2.48687 R2 2.02875 -0.00010 0.00008 -0.00019 -0.00011 2.02865 R3 2.02645 -0.00020 0.00046 -0.00047 -0.00001 2.02644 R4 2.03432 -0.00009 -0.00036 0.00002 -0.00035 2.03397 R5 2.86573 0.00061 0.00105 -0.00047 0.00058 2.86631 R6 2.05102 0.00017 -0.00025 0.00021 -0.00004 2.05098 R7 2.05535 0.00005 -0.00007 -0.00019 -0.00026 2.05509 R8 2.92372 0.00085 0.00048 0.00030 0.00078 2.92449 R9 2.05273 0.00029 0.00015 0.00026 0.00041 2.05314 R10 2.04497 0.00004 0.00014 0.00000 0.00014 2.04511 R11 2.85442 -0.00060 0.00006 -0.00050 -0.00045 2.85397 R12 2.48586 -0.00015 0.00007 -0.00012 -0.00005 2.48581 R13 2.03624 -0.00033 0.00010 -0.00048 -0.00037 2.03586 R14 2.02938 -0.00029 0.00007 -0.00039 -0.00033 2.02905 R15 2.02941 0.00010 0.00009 -0.00013 -0.00004 2.02936 A1 2.11495 -0.00014 0.00012 0.00015 0.00027 2.11522 A2 2.14510 0.00024 0.00049 -0.00061 -0.00012 2.14498 A3 2.02313 -0.00011 -0.00060 0.00046 -0.00014 2.02299 A4 2.07030 -0.00069 -0.00050 0.00071 0.00021 2.07050 A5 2.20788 0.00180 -0.00234 0.00073 -0.00161 2.20627 A6 2.00429 -0.00110 0.00279 -0.00132 0.00146 2.00575 A7 1.90023 -0.00090 0.00065 -0.00047 0.00018 1.90041 A8 1.88906 -0.00036 0.00202 0.00035 0.00237 1.89143 A9 2.01171 0.00203 -0.00219 -0.00011 -0.00230 2.00941 A10 1.85741 0.00019 0.00026 0.00014 0.00040 1.85780 A11 1.89593 -0.00042 -0.00024 -0.00026 -0.00051 1.89542 A12 1.90349 -0.00065 -0.00031 0.00036 0.00006 1.90355 A13 1.88480 -0.00062 0.00101 -0.00118 -0.00018 1.88462 A14 1.93160 0.00005 -0.00062 -0.00022 -0.00083 1.93078 A15 1.94827 0.00081 0.00211 -0.00073 0.00137 1.94965 A16 1.86820 0.00012 -0.00041 0.00109 0.00068 1.86888 A17 1.89711 0.00019 0.00016 0.00104 0.00118 1.89829 A18 1.93113 -0.00058 -0.00224 0.00007 -0.00217 1.92896 A19 2.19002 -0.00025 -0.00215 0.00135 -0.00081 2.18921 A20 2.00673 0.00011 0.00120 -0.00048 0.00072 2.00745 A21 2.08637 0.00015 0.00098 -0.00084 0.00013 2.08651 A22 2.12415 0.00024 0.00064 -0.00037 0.00027 2.12442 A23 2.13210 -0.00057 -0.00078 0.00006 -0.00072 2.13138 A24 2.02689 0.00033 0.00014 0.00033 0.00047 2.02736 D1 0.00832 -0.00011 0.00118 -0.00198 -0.00080 0.00753 D2 3.10711 0.00003 -0.00038 0.00131 0.00093 3.10804 D3 -3.13724 -0.00024 0.00112 -0.00113 -0.00002 -3.13726 D4 -0.03846 -0.00011 -0.00045 0.00215 0.00171 -0.03674 D5 2.62053 -0.00007 0.03118 0.00109 0.03227 2.65280 D6 -1.65045 -0.00051 0.03289 0.00120 0.03410 -1.61635 D7 0.48567 -0.00025 0.03254 0.00187 0.03441 0.52008 D8 -0.56246 0.00007 0.02961 0.00431 0.03392 -0.52854 D9 1.44973 -0.00037 0.03133 0.00442 0.03575 1.48549 D10 -2.69733 -0.00011 0.03097 0.00509 0.03606 -2.66127 D11 -2.91429 -0.00023 -0.01147 -0.00087 -0.01234 -2.92662 D12 -0.87466 -0.00043 -0.01171 -0.00037 -0.01208 -0.88674 D13 1.28449 -0.00055 -0.01354 -0.00096 -0.01450 1.27000 D14 1.23174 -0.00015 -0.01059 0.00001 -0.01058 1.22116 D15 -3.01182 -0.00034 -0.01083 0.00052 -0.01032 -3.02214 D16 -0.85267 -0.00047 -0.01266 -0.00007 -0.01274 -0.86540 D17 -0.78590 0.00021 -0.01060 -0.00020 -0.01080 -0.79671 D18 1.25372 0.00001 -0.01085 0.00030 -0.01055 1.24318 D19 -2.87031 -0.00011 -0.01267 -0.00029 -0.01296 -2.88327 D20 -2.00710 -0.00060 -0.01480 -0.00674 -0.02154 -2.02864 D21 1.12238 -0.00035 -0.01330 -0.00363 -0.01693 1.10546 D22 2.19898 -0.00046 -0.01741 -0.00550 -0.02291 2.17606 D23 -0.95472 -0.00020 -0.01591 -0.00239 -0.01830 -0.97302 D24 0.15232 -0.00037 -0.01571 -0.00749 -0.02320 0.12912 D25 -3.00138 -0.00012 -0.01421 -0.00438 -0.01859 -3.01996 D26 3.13426 0.00009 0.00285 0.00087 0.00372 3.13798 D27 0.00311 -0.00033 0.00144 -0.00045 0.00099 0.00410 D28 0.00528 -0.00017 0.00128 -0.00237 -0.00109 0.00419 D29 -3.12587 -0.00059 -0.00013 -0.00369 -0.00382 -3.12969 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.065115 0.001800 NO RMS Displacement 0.017976 0.001200 NO Predicted change in Energy=-1.402524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.533345 -0.854009 -1.688253 2 6 0 3.546398 -0.877710 -0.372535 3 1 0 4.404918 -1.115713 -2.257729 4 1 0 2.666762 -0.579855 -2.257281 5 1 0 4.455903 -1.159732 0.129214 6 6 0 2.402213 -0.493832 0.546226 7 1 0 2.494673 -1.049924 1.473673 8 1 0 2.508525 0.556972 0.805418 9 6 0 0.986661 -0.731030 -0.032515 10 1 0 0.272275 -0.224013 0.610147 11 1 0 0.898212 -0.289416 -1.016571 12 6 0 0.641086 -2.200495 -0.078654 13 6 0 0.415007 -2.896793 -1.171549 14 1 0 0.590924 -2.687097 0.881215 15 1 0 0.176386 -3.943034 -1.135103 16 1 0 0.464697 -2.456321 -2.149690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315996 0.000000 3 H 1.073514 2.085104 0.000000 4 H 1.072344 2.101129 1.818882 0.000000 5 H 2.061011 1.076331 2.387894 3.038527 0.000000 6 C 2.530234 1.516787 3.501390 2.817275 2.198855 7 H 3.333917 2.131729 4.192461 3.764386 2.380346 8 H 3.042946 2.126750 3.972034 3.270709 2.682648 9 C 3.040098 2.586384 4.096833 2.791985 3.499368 10 H 4.039074 3.480354 5.108678 3.752644 4.313885 11 H 2.777382 2.788146 3.810542 2.179790 3.837634 12 C 3.573373 3.205770 4.482360 3.387662 3.959699 13 C 3.763507 3.810607 4.502380 3.408434 4.586742 14 H 4.315115 3.685185 5.183509 4.312740 4.223317 15 H 4.595349 4.618950 5.209081 4.332693 5.259233 16 H 3.492410 3.891937 4.163441 2.895132 4.775382 6 7 8 9 10 6 C 0.000000 7 H 1.085332 0.000000 8 H 1.087507 1.740365 0.000000 9 C 1.547575 2.155086 2.162672 0.000000 10 H 2.147911 2.523264 2.376738 1.086475 0.000000 11 H 2.178563 3.054239 2.574709 1.082226 1.744216 12 C 2.530758 2.677558 3.445654 1.510257 2.125311 13 C 3.560050 3.838377 4.496633 2.512910 3.215364 14 H 2.864157 2.579846 3.769207 2.194927 2.498358 15 H 4.436008 4.533239 5.427205 3.491306 4.109283 16 H 3.856591 4.384920 4.689332 2.780559 3.554846 11 12 13 14 15 11 H 0.000000 12 C 2.144300 0.000000 13 C 2.656298 1.315433 0.000000 14 H 3.073254 1.077332 2.070931 0.000000 15 H 3.726125 2.090090 1.073727 2.411381 0.000000 16 H 2.483419 2.094219 1.073893 3.042298 1.822862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670092 1.212672 0.261155 2 6 0 1.636315 0.097795 -0.437238 3 1 0 2.306971 2.028402 -0.024156 4 1 0 1.072482 1.369213 1.137670 5 1 0 2.268795 0.012802 -1.303975 6 6 0 0.816133 -1.138265 -0.120852 7 1 0 0.593851 -1.658876 -1.046866 8 1 0 1.428468 -1.813294 0.472489 9 6 0 -0.512408 -0.871839 0.626801 10 1 0 -0.892182 -1.824425 0.985659 11 1 0 -0.342635 -0.249625 1.495846 12 6 0 -1.546973 -0.246258 -0.278296 13 6 0 -2.064092 0.954144 -0.130021 14 1 0 -1.858569 -0.860350 -1.106815 15 1 0 -2.796016 1.341873 -0.813279 16 1 0 -1.775575 1.604787 0.674136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3850023 2.4625848 1.9365303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0861012835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 -0.000394 -0.000443 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687722394 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596860 -0.000357930 0.000284177 2 6 0.000045930 0.000353379 -0.000561447 3 1 -0.000029584 0.000033859 0.000051117 4 1 0.000050338 -0.000251689 -0.000074168 5 1 -0.000040664 0.000118747 0.000130337 6 6 0.000099218 0.000061199 -0.000250783 7 1 -0.000013870 -0.000008981 0.000131347 8 1 0.000094590 0.000028967 0.000085135 9 6 -0.000884405 -0.000833422 0.000454919 10 1 -0.000093895 0.000142235 0.000091747 11 1 0.000011671 0.000118934 0.000021603 12 6 0.000563430 0.000412470 -0.000389075 13 6 -0.000322811 -0.000563607 0.000098446 14 1 0.000053401 0.000100676 -0.000136823 15 1 0.000129551 0.000151060 0.000028625 16 1 -0.000259761 0.000494105 0.000034841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884405 RMS 0.000303402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953581 RMS 0.000449822 Search for a local minimum. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -1.74D-05 DEPred=-1.40D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.0830D+00 3.1408D-01 Trust test= 1.24D+00 RLast= 1.05D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 -1 0 0 Eigenvalues --- 0.00072 0.00399 0.01586 0.01807 0.01910 Eigenvalues --- 0.03257 0.03414 0.03647 0.03995 0.04174 Eigenvalues --- 0.05169 0.05498 0.06294 0.09532 0.10474 Eigenvalues --- 0.12614 0.13701 0.14455 0.15427 0.15882 Eigenvalues --- 0.16100 0.16294 0.17283 0.19530 0.20855 Eigenvalues --- 0.24223 0.28928 0.31273 0.31953 0.33774 Eigenvalues --- 0.33908 0.34127 0.34704 0.36351 0.36945 Eigenvalues --- 0.37266 0.37476 0.37631 0.39806 0.62343 Eigenvalues --- 0.68163 1.18655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.33997333D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76154 -0.45907 -0.36972 0.02343 0.04382 Iteration 1 RMS(Cart)= 0.01633285 RMS(Int)= 0.00012152 Iteration 2 RMS(Cart)= 0.00018960 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48687 -0.00028 -0.00009 -0.00010 -0.00019 2.48668 R2 2.02865 -0.00006 -0.00001 -0.00005 -0.00006 2.02859 R3 2.02644 -0.00007 0.00006 0.00033 0.00038 2.02682 R4 2.03397 0.00000 -0.00025 0.00010 -0.00015 2.03382 R5 2.86631 0.00060 0.00071 0.00007 0.00078 2.86710 R6 2.05098 0.00012 0.00000 -0.00004 -0.00003 2.05095 R7 2.05509 0.00006 -0.00039 -0.00002 -0.00041 2.05468 R8 2.92449 0.00065 0.00133 -0.00023 0.00110 2.92560 R9 2.05314 0.00018 0.00031 -0.00009 0.00022 2.05336 R10 2.04511 0.00003 0.00017 -0.00003 0.00014 2.04525 R11 2.85397 -0.00061 -0.00017 -0.00045 -0.00062 2.85335 R12 2.48581 -0.00010 -0.00009 0.00016 0.00007 2.48587 R13 2.03586 -0.00017 -0.00043 0.00030 -0.00013 2.03573 R14 2.02905 -0.00018 -0.00030 0.00012 -0.00018 2.02887 R15 2.02936 0.00016 0.00026 0.00000 0.00026 2.02962 A1 2.11522 -0.00012 0.00037 0.00010 0.00047 2.11569 A2 2.14498 0.00018 -0.00037 -0.00052 -0.00089 2.14409 A3 2.02299 -0.00007 0.00000 0.00041 0.00041 2.02340 A4 2.07050 -0.00063 0.00028 -0.00003 0.00024 2.07075 A5 2.20627 0.00158 -0.00168 0.00032 -0.00136 2.20491 A6 2.00575 -0.00095 0.00147 -0.00037 0.00110 2.00685 A7 1.90041 -0.00084 0.00007 0.00020 0.00027 1.90067 A8 1.89143 -0.00039 0.00166 -0.00023 0.00143 1.89286 A9 2.00941 0.00195 -0.00150 0.00074 -0.00076 2.00865 A10 1.85780 0.00020 0.00017 -0.00005 0.00013 1.85793 A11 1.89542 -0.00040 -0.00011 -0.00018 -0.00029 1.89513 A12 1.90355 -0.00064 -0.00018 -0.00054 -0.00072 1.90283 A13 1.88462 -0.00044 -0.00039 -0.00029 -0.00068 1.88394 A14 1.93078 0.00006 -0.00032 -0.00029 -0.00060 1.93017 A15 1.94965 0.00053 0.00163 -0.00043 0.00120 1.95085 A16 1.86888 0.00005 0.00042 0.00012 0.00054 1.86942 A17 1.89829 0.00016 0.00042 -0.00009 0.00033 1.89863 A18 1.92896 -0.00037 -0.00176 0.00097 -0.00079 1.92817 A19 2.18921 -0.00029 -0.00120 0.00067 -0.00053 2.18868 A20 2.00745 0.00011 0.00097 -0.00044 0.00053 2.00798 A21 2.08651 0.00019 0.00026 -0.00024 0.00001 2.08652 A22 2.12442 0.00021 0.00031 -0.00015 0.00016 2.12459 A23 2.13138 -0.00050 -0.00075 0.00016 -0.00059 2.13079 A24 2.02736 0.00029 0.00045 -0.00001 0.00043 2.02779 D1 0.00753 -0.00007 -0.00047 0.00181 0.00133 0.00886 D2 3.10804 0.00003 0.00160 -0.00079 0.00081 3.10885 D3 -3.13726 -0.00024 0.00053 0.00077 0.00131 -3.13595 D4 -0.03674 -0.00014 0.00261 -0.00182 0.00078 -0.03596 D5 2.65280 -0.00006 0.02763 -0.00131 0.02632 2.67912 D6 -1.61635 -0.00048 0.02876 -0.00138 0.02738 -1.58897 D7 0.52008 -0.00026 0.02877 -0.00175 0.02702 0.54710 D8 -0.52854 0.00005 0.02961 -0.00382 0.02579 -0.50275 D9 1.48549 -0.00037 0.03075 -0.00389 0.02685 1.51234 D10 -2.66127 -0.00016 0.03075 -0.00426 0.02649 -2.63477 D11 -2.92662 -0.00022 -0.00908 -0.00164 -0.01072 -2.93734 D12 -0.88674 -0.00039 -0.00898 -0.00182 -0.01081 -0.89755 D13 1.27000 -0.00045 -0.01032 -0.00109 -0.01141 1.25859 D14 1.22116 -0.00018 -0.00805 -0.00227 -0.01032 1.21084 D15 -3.02214 -0.00035 -0.00795 -0.00246 -0.01041 -3.03255 D16 -0.86540 -0.00041 -0.00929 -0.00172 -0.01101 -0.87641 D17 -0.79671 0.00015 -0.00810 -0.00183 -0.00992 -0.80663 D18 1.24318 -0.00002 -0.00800 -0.00201 -0.01001 1.23316 D19 -2.88327 -0.00008 -0.00934 -0.00128 -0.01062 -2.89389 D20 -2.02864 -0.00046 -0.01986 -0.00205 -0.02191 -2.05055 D21 1.10546 -0.00032 -0.01741 -0.00293 -0.02034 1.08512 D22 2.17606 -0.00034 -0.02064 -0.00137 -0.02201 2.15405 D23 -0.97302 -0.00020 -0.01819 -0.00226 -0.02045 -0.99347 D24 0.12912 -0.00027 -0.02039 -0.00202 -0.02240 0.10672 D25 -3.01996 -0.00013 -0.01794 -0.00290 -0.02084 -3.04080 D26 3.13798 0.00000 0.00091 0.00004 0.00095 3.13893 D27 0.00410 -0.00024 0.00004 -0.00012 -0.00008 0.00402 D28 0.00419 -0.00015 -0.00164 0.00096 -0.00068 0.00351 D29 -3.12969 -0.00039 -0.00252 0.00080 -0.00171 -3.13140 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.066732 0.001800 NO RMS Displacement 0.016381 0.001200 NO Predicted change in Energy=-1.081471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.543203 -0.846554 -1.685142 2 6 0 3.547115 -0.881843 -0.369729 3 1 0 4.414104 -1.116783 -2.251600 4 1 0 2.684140 -0.553827 -2.256699 5 1 0 4.448957 -1.181098 0.135685 6 6 0 2.401133 -0.488487 0.543451 7 1 0 2.492883 -1.033538 1.477480 8 1 0 2.504080 0.565350 0.790503 9 6 0 0.986454 -0.735368 -0.034933 10 1 0 0.269605 -0.230730 0.607055 11 1 0 0.896019 -0.296261 -1.020012 12 6 0 0.648265 -2.206270 -0.079226 13 6 0 0.402864 -2.899280 -1.170083 14 1 0 0.619739 -2.696780 0.879462 15 1 0 0.170042 -3.946715 -1.133182 16 1 0 0.429384 -2.453820 -2.147017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315893 0.000000 3 H 1.073484 2.085260 0.000000 4 H 1.072546 2.100708 1.819264 0.000000 5 H 2.061000 1.076251 2.388406 3.038346 0.000000 6 C 2.529657 1.517201 3.501303 2.815174 2.199901 7 H 3.337711 2.132275 4.195720 3.769721 2.376639 8 H 3.033491 2.128009 3.966378 3.251217 2.694701 9 C 3.045081 2.586605 4.099741 2.802024 3.495241 10 H 4.043496 3.481397 5.112130 3.759715 4.311888 11 H 2.784386 2.791789 3.816673 2.189318 3.839524 12 C 3.578891 3.200285 4.481934 3.408334 3.942387 13 C 3.786912 3.820593 4.520733 3.447624 4.585635 14 H 4.306643 3.663878 5.166928 4.323136 4.184902 15 H 4.614530 4.623951 5.222207 4.369745 5.250502 16 H 3.534474 3.917922 4.204355 2.950582 4.794530 6 7 8 9 10 6 C 0.000000 7 H 1.085315 0.000000 8 H 1.087292 1.740260 0.000000 9 C 1.548159 2.155372 2.162499 0.000000 10 H 2.147999 2.518950 2.379134 1.086592 0.000000 11 H 2.178701 3.054672 2.570252 1.082300 1.744717 12 C 2.532005 2.683515 3.447078 1.509929 2.125352 13 C 3.569483 3.854707 4.501407 2.512301 3.208915 14 H 2.857066 2.575397 3.768308 2.194934 2.505634 15 H 4.443896 4.549478 5.432037 3.490763 4.104495 16 H 3.871557 4.405929 4.695612 2.779263 3.542961 11 12 13 14 15 11 H 0.000000 12 C 2.143500 0.000000 13 C 2.653570 1.315467 0.000000 14 H 3.073569 1.077264 2.070912 0.000000 15 H 3.723663 2.090137 1.073633 2.411493 0.000000 16 H 2.478498 2.094027 1.074029 3.042177 1.823145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680613 1.210861 0.261310 2 6 0 1.634353 0.099555 -0.441850 3 1 0 2.311428 2.028646 -0.031380 4 1 0 1.098943 1.361815 1.149694 5 1 0 2.251326 0.018572 -1.319973 6 6 0 0.819189 -1.137635 -0.115094 7 1 0 0.602082 -1.668994 -1.036198 8 1 0 1.431466 -1.803888 0.487754 9 6 0 -0.513598 -0.868906 0.625352 10 1 0 -0.895355 -1.821054 0.983621 11 1 0 -0.347326 -0.245284 1.494157 12 6 0 -1.543604 -0.243447 -0.284468 13 6 0 -2.077318 0.948351 -0.125656 14 1 0 -1.837881 -0.849623 -1.124973 15 1 0 -2.805533 1.336958 -0.812224 16 1 0 -1.806959 1.590176 0.691966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3983364 2.4479526 1.9314902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9662646930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000151 -0.000435 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687738676 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394148 -0.000328599 0.000176234 2 6 0.000049016 0.000441975 -0.000357902 3 1 -0.000023500 0.000064003 0.000035563 4 1 0.000075612 -0.000305724 -0.000093383 5 1 -0.000037176 0.000053352 0.000130556 6 6 -0.000078475 -0.000174451 -0.000314595 7 1 -0.000040015 -0.000010750 0.000076505 8 1 0.000137629 0.000116388 0.000084610 9 6 -0.000634136 -0.000631954 0.000488652 10 1 -0.000092332 0.000137580 0.000059460 11 1 -0.000026994 0.000129876 0.000046036 12 6 0.000587990 0.000292810 -0.000411940 13 6 -0.000285204 -0.000386905 0.000066390 14 1 0.000050340 0.000097595 -0.000070400 15 1 0.000083768 0.000106842 0.000014653 16 1 -0.000160672 0.000397962 0.000069562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634136 RMS 0.000253738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581403 RMS 0.000372694 Search for a local minimum. Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -1.63D-05 DEPred=-1.08D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 3.0830D+00 2.6876D-01 Trust test= 1.51D+00 RLast= 8.96D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00089 0.00336 0.01556 0.01812 0.01901 Eigenvalues --- 0.03302 0.03370 0.03651 0.03881 0.04203 Eigenvalues --- 0.05167 0.05468 0.06414 0.09446 0.10479 Eigenvalues --- 0.12615 0.13681 0.14443 0.15360 0.15835 Eigenvalues --- 0.16030 0.16188 0.17254 0.19528 0.20851 Eigenvalues --- 0.24267 0.28975 0.31300 0.32237 0.33781 Eigenvalues --- 0.33912 0.34123 0.34698 0.36391 0.36938 Eigenvalues --- 0.37283 0.37421 0.37662 0.39820 0.62252 Eigenvalues --- 0.66365 0.71686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.25922467D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64606 0.01885 -0.65869 -0.18931 0.18309 Iteration 1 RMS(Cart)= 0.01472565 RMS(Int)= 0.00011360 Iteration 2 RMS(Cart)= 0.00016390 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48668 -0.00013 -0.00035 0.00015 -0.00020 2.48648 R2 2.02859 -0.00005 -0.00011 0.00001 -0.00010 2.02849 R3 2.02682 -0.00009 0.00004 0.00019 0.00023 2.02705 R4 2.03382 0.00002 -0.00014 0.00010 -0.00004 2.03378 R5 2.86710 0.00043 0.00052 -0.00022 0.00030 2.86739 R6 2.05095 0.00007 0.00013 -0.00005 0.00008 2.05103 R7 2.05468 0.00015 -0.00051 0.00014 -0.00037 2.05432 R8 2.92560 0.00032 0.00147 -0.00043 0.00104 2.92664 R9 2.05336 0.00016 0.00034 -0.00011 0.00023 2.05359 R10 2.04525 0.00001 0.00015 0.00004 0.00019 2.04544 R11 2.85335 -0.00055 -0.00061 -0.00005 -0.00066 2.85269 R12 2.48587 -0.00012 -0.00003 0.00005 0.00002 2.48589 R13 2.03573 -0.00011 -0.00049 0.00034 -0.00015 2.03558 R14 2.02887 -0.00012 -0.00040 0.00021 -0.00020 2.02867 R15 2.02962 0.00010 0.00026 -0.00008 0.00018 2.02980 A1 2.11569 -0.00012 0.00050 -0.00010 0.00039 2.11608 A2 2.14409 0.00022 -0.00104 0.00006 -0.00098 2.14311 A3 2.02340 -0.00010 0.00055 0.00004 0.00059 2.02399 A4 2.07075 -0.00052 0.00059 -0.00016 0.00043 2.07117 A5 2.20491 0.00135 -0.00090 0.00011 -0.00079 2.20412 A6 2.00685 -0.00082 0.00037 0.00006 0.00043 2.00728 A7 1.90067 -0.00070 -0.00012 0.00014 0.00003 1.90070 A8 1.89286 -0.00031 0.00139 -0.00043 0.00096 1.89382 A9 2.00865 0.00158 -0.00073 0.00021 -0.00052 2.00814 A10 1.85793 0.00016 0.00009 0.00011 0.00021 1.85814 A11 1.89513 -0.00031 -0.00019 0.00019 0.00000 1.89514 A12 1.90283 -0.00051 -0.00040 -0.00023 -0.00063 1.90220 A13 1.88394 -0.00030 -0.00122 0.00016 -0.00106 1.88288 A14 1.93017 0.00009 -0.00042 -0.00010 -0.00052 1.92965 A15 1.95085 0.00029 0.00099 0.00031 0.00130 1.95215 A16 1.86942 -0.00001 0.00093 -0.00034 0.00059 1.87001 A17 1.89863 0.00021 0.00064 -0.00044 0.00021 1.89883 A18 1.92817 -0.00028 -0.00092 0.00037 -0.00055 1.92762 A19 2.18868 -0.00032 -0.00002 0.00040 0.00039 2.18906 A20 2.00798 0.00010 0.00038 -0.00033 0.00005 2.00802 A21 2.08652 0.00023 -0.00035 -0.00007 -0.00042 2.08610 A22 2.12459 0.00020 -0.00002 -0.00003 -0.00005 2.12454 A23 2.13079 -0.00045 -0.00052 0.00022 -0.00030 2.13049 A24 2.02779 0.00025 0.00055 -0.00019 0.00036 2.02815 D1 0.00886 -0.00011 -0.00009 -0.00027 -0.00036 0.00850 D2 3.10885 0.00002 0.00183 -0.00001 0.00182 3.11067 D3 -3.13595 -0.00030 0.00072 -0.00060 0.00012 -3.13583 D4 -0.03596 -0.00016 0.00264 -0.00033 0.00230 -0.03366 D5 2.67912 -0.00012 0.02320 -0.01093 0.01227 2.69139 D6 -1.58897 -0.00047 0.02400 -0.01096 0.01304 -1.57593 D7 0.54710 -0.00028 0.02404 -0.01144 0.01260 0.55970 D8 -0.50275 0.00001 0.02506 -0.01069 0.01437 -0.48838 D9 1.51234 -0.00033 0.02586 -0.01071 0.01515 1.52749 D10 -2.63477 -0.00015 0.02590 -0.01119 0.01471 -2.62007 D11 -2.93734 -0.00020 -0.00839 0.00194 -0.00645 -2.94380 D12 -0.89755 -0.00034 -0.00822 0.00157 -0.00665 -0.90419 D13 1.25859 -0.00044 -0.00901 0.00220 -0.00681 1.25178 D14 1.21084 -0.00015 -0.00760 0.00146 -0.00614 1.20470 D15 -3.03255 -0.00029 -0.00743 0.00109 -0.00633 -3.03888 D16 -0.87641 -0.00038 -0.00821 0.00172 -0.00649 -0.88290 D17 -0.80663 0.00010 -0.00739 0.00135 -0.00605 -0.81268 D18 1.23316 -0.00004 -0.00722 0.00098 -0.00624 1.22692 D19 -2.89389 -0.00013 -0.00801 0.00161 -0.00640 -2.90029 D20 -2.05055 -0.00034 -0.02270 -0.00312 -0.02583 -2.07637 D21 1.08512 -0.00022 -0.01995 -0.00301 -0.02296 1.06216 D22 2.15405 -0.00028 -0.02222 -0.00322 -0.02545 2.12861 D23 -0.99347 -0.00015 -0.01947 -0.00311 -0.02258 -1.01605 D24 0.10672 -0.00023 -0.02321 -0.00276 -0.02597 0.08075 D25 -3.04080 -0.00010 -0.02046 -0.00264 -0.02310 -3.06391 D26 3.13893 0.00002 0.00057 0.00092 0.00150 3.14043 D27 0.00402 -0.00015 -0.00068 0.00122 0.00054 0.00456 D28 0.00351 -0.00012 -0.00229 0.00080 -0.00149 0.00202 D29 -3.13140 -0.00028 -0.00354 0.00110 -0.00244 -3.13385 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.074734 0.001800 NO RMS Displacement 0.014739 0.001200 NO Predicted change in Energy=-1.319388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.552060 -0.842651 -1.681184 2 6 0 3.549769 -0.881041 -0.365957 3 1 0 4.423464 -1.117223 -2.244668 4 1 0 2.697051 -0.542302 -2.255091 5 1 0 4.446976 -1.187706 0.143203 6 6 0 2.400727 -0.484006 0.542032 7 1 0 2.491836 -1.022099 1.480197 8 1 0 2.499156 0.571785 0.781607 9 6 0 0.987742 -0.739448 -0.038247 10 1 0 0.268030 -0.237238 0.602649 11 1 0 0.896867 -0.301963 -1.024116 12 6 0 0.656010 -2.211479 -0.081963 13 6 0 0.388227 -2.900753 -1.169932 14 1 0 0.649922 -2.706266 0.874839 15 1 0 0.160313 -3.949131 -1.132233 16 1 0 0.389836 -2.450484 -2.145123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315789 0.000000 3 H 1.073429 2.085349 0.000000 4 H 1.072670 2.100167 1.819656 0.000000 5 H 2.061147 1.076228 2.389027 3.038190 0.000000 6 C 2.529205 1.517359 3.501161 2.813379 2.200316 7 H 3.339253 2.132465 4.197006 3.771565 2.374353 8 H 3.028956 2.128707 3.964096 3.240661 2.701365 9 C 3.047231 2.586779 4.100634 2.806243 3.492872 10 H 4.045648 3.481737 5.113631 3.762962 4.310228 11 H 2.788213 2.793992 3.819854 2.194020 3.840631 12 C 3.580265 3.197587 4.479776 3.416794 3.933221 13 C 3.808806 3.836791 4.540834 3.474267 4.596988 14 H 4.292869 3.644193 5.147427 4.320873 4.154388 15 H 4.632010 4.635599 5.237526 4.393443 5.256205 16 H 3.577712 3.951425 4.249429 2.996079 4.826119 6 7 8 9 10 6 C 0.000000 7 H 1.085357 0.000000 8 H 1.087097 1.740273 0.000000 9 C 1.548709 2.155890 2.162375 0.000000 10 H 2.147781 2.516229 2.380014 1.086714 0.000000 11 H 2.178888 3.055177 2.567372 1.082400 1.745276 12 C 2.533292 2.687978 3.448115 1.509580 2.125288 13 C 3.580732 3.870103 4.508109 2.512244 3.201688 14 H 2.848600 2.568175 3.764835 2.194589 2.513171 15 H 4.453057 4.563805 5.437983 3.490489 4.098729 16 H 3.889925 4.427373 4.706282 2.779220 3.530375 11 12 13 14 15 11 H 0.000000 12 C 2.142875 0.000000 13 C 2.652109 1.315478 0.000000 14 H 3.073708 1.077182 2.070603 0.000000 15 H 3.722370 2.090029 1.073529 2.410969 0.000000 16 H 2.475859 2.093944 1.074124 3.041914 1.823341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685699 1.213039 0.259487 2 6 0 1.636594 0.101314 -0.442622 3 1 0 2.312388 2.032188 -0.038012 4 1 0 1.110195 1.362151 1.152338 5 1 0 2.246748 0.020852 -1.325518 6 6 0 0.824344 -1.136215 -0.109232 7 1 0 0.612537 -1.675550 -1.026977 8 1 0 1.435430 -1.795825 0.501725 9 6 0 -0.512705 -0.865388 0.623880 10 1 0 -0.895456 -1.817211 0.982325 11 1 0 -0.350298 -0.239524 1.491928 12 6 0 -1.538894 -0.242010 -0.291088 13 6 0 -2.093987 0.938591 -0.122159 14 1 0 -1.813289 -0.840513 -1.143627 15 1 0 -2.819084 1.325520 -0.812799 16 1 0 -1.845468 1.571937 0.709017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4167581 2.4329091 1.9254472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8536154396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000361 0.000261 -0.001341 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687758861 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249970 -0.000205354 0.000118436 2 6 0.000043900 0.000253349 -0.000178607 3 1 -0.000009064 0.000082664 0.000006718 4 1 0.000119948 -0.000379868 -0.000144370 5 1 -0.000008516 0.000083241 0.000097313 6 6 -0.000274887 -0.000350247 -0.000446239 7 1 -0.000083434 0.000012697 0.000022549 8 1 0.000162311 0.000203807 0.000111061 9 6 -0.000353647 -0.000368296 0.000537689 10 1 -0.000123215 0.000103560 0.000004676 11 1 -0.000095632 0.000155697 0.000114388 12 6 0.000529175 0.000144636 -0.000331225 13 6 -0.000219189 -0.000193685 0.000007077 14 1 0.000088724 0.000072452 0.000010201 15 1 0.000025624 0.000058766 -0.000002585 16 1 -0.000052069 0.000326584 0.000072918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537689 RMS 0.000211905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001387372 RMS 0.000340202 Search for a local minimum. Step number 29 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -2.02D-05 DEPred=-1.32D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 3.0830D+00 2.1403D-01 Trust test= 1.53D+00 RLast= 7.13D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00107 0.00292 0.01429 0.01803 0.01873 Eigenvalues --- 0.03308 0.03365 0.03667 0.03759 0.04233 Eigenvalues --- 0.05169 0.05424 0.06382 0.09308 0.10538 Eigenvalues --- 0.12619 0.13678 0.14437 0.15279 0.15799 Eigenvalues --- 0.15940 0.16148 0.17155 0.19651 0.20910 Eigenvalues --- 0.24997 0.28470 0.31277 0.32366 0.33774 Eigenvalues --- 0.33904 0.34093 0.34638 0.36427 0.36877 Eigenvalues --- 0.37172 0.37315 0.37699 0.39830 0.46944 Eigenvalues --- 0.62611 0.68678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.39939585D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18784 0.90138 -0.94407 -0.33336 0.18821 Iteration 1 RMS(Cart)= 0.01711190 RMS(Int)= 0.00016472 Iteration 2 RMS(Cart)= 0.00023532 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48648 0.00001 -0.00017 -0.00002 -0.00019 2.48629 R2 2.02849 -0.00003 -0.00015 0.00002 -0.00012 2.02836 R3 2.02705 -0.00012 0.00037 -0.00021 0.00016 2.02721 R4 2.03378 0.00002 -0.00019 0.00019 -0.00001 2.03377 R5 2.86739 0.00040 0.00075 -0.00060 0.00015 2.86754 R6 2.05103 0.00001 0.00004 0.00011 0.00015 2.05118 R7 2.05432 0.00024 -0.00045 0.00009 -0.00036 2.05396 R8 2.92664 -0.00002 0.00121 -0.00021 0.00100 2.92764 R9 2.05359 0.00013 0.00034 -0.00005 0.00029 2.05388 R10 2.04544 -0.00003 0.00016 0.00006 0.00022 2.04566 R11 2.85269 -0.00047 -0.00091 0.00020 -0.00071 2.85199 R12 2.48589 -0.00011 0.00014 -0.00012 0.00002 2.48592 R13 2.03558 -0.00002 -0.00021 0.00005 -0.00016 2.03542 R14 2.02867 -0.00006 -0.00028 0.00004 -0.00024 2.02844 R15 2.02980 0.00007 0.00014 0.00001 0.00015 2.02995 A1 2.11608 -0.00014 0.00048 -0.00016 0.00032 2.11641 A2 2.14311 0.00031 -0.00105 0.00004 -0.00100 2.14211 A3 2.02399 -0.00017 0.00056 0.00012 0.00068 2.02467 A4 2.07117 -0.00050 0.00031 0.00009 0.00040 2.07158 A5 2.20412 0.00123 -0.00110 0.00085 -0.00025 2.20387 A6 2.00728 -0.00073 0.00077 -0.00086 -0.00009 2.00720 A7 1.90070 -0.00062 0.00019 -0.00035 -0.00016 1.90055 A8 1.89382 -0.00026 0.00191 -0.00106 0.00085 1.89467 A9 2.00814 0.00139 -0.00106 0.00099 -0.00007 2.00807 A10 1.85814 0.00014 0.00017 -0.00004 0.00013 1.85827 A11 1.89514 -0.00028 -0.00038 0.00037 -0.00001 1.89513 A12 1.90220 -0.00045 -0.00075 0.00002 -0.00073 1.90147 A13 1.88288 -0.00014 -0.00096 -0.00043 -0.00140 1.88149 A14 1.92965 0.00013 -0.00090 0.00037 -0.00052 1.92913 A15 1.95215 0.00005 0.00130 0.00026 0.00156 1.95371 A16 1.87001 -0.00008 0.00085 -0.00026 0.00059 1.87060 A17 1.89883 0.00024 0.00078 -0.00067 0.00011 1.89894 A18 1.92762 -0.00020 -0.00105 0.00066 -0.00039 1.92723 A19 2.18906 -0.00049 0.00016 0.00073 0.00088 2.18994 A20 2.00802 0.00016 0.00018 -0.00035 -0.00017 2.00785 A21 2.08610 0.00034 -0.00032 -0.00038 -0.00071 2.08539 A22 2.12454 0.00021 0.00000 -0.00021 -0.00022 2.12432 A23 2.13049 -0.00041 -0.00048 0.00036 -0.00012 2.13036 A24 2.02815 0.00021 0.00050 -0.00015 0.00035 2.02850 D1 0.00850 -0.00012 0.00130 -0.00166 -0.00035 0.00815 D2 3.11067 -0.00002 0.00092 0.00081 0.00174 3.11241 D3 -3.13583 -0.00033 0.00136 -0.00119 0.00017 -3.13566 D4 -0.03366 -0.00023 0.00098 0.00128 0.00226 -0.03140 D5 2.69139 -0.00015 0.02786 -0.02267 0.00518 2.69657 D6 -1.57593 -0.00045 0.02918 -0.02348 0.00571 -1.57022 D7 0.55970 -0.00028 0.02894 -0.02358 0.00536 0.56506 D8 -0.48838 -0.00005 0.02748 -0.02027 0.00722 -0.48116 D9 1.52749 -0.00035 0.02881 -0.02107 0.00774 1.53523 D10 -2.62007 -0.00018 0.02857 -0.02117 0.00740 -2.61267 D11 -2.94380 -0.00022 -0.01185 0.00617 -0.00568 -2.94948 D12 -0.90419 -0.00033 -0.01189 0.00581 -0.00608 -0.91027 D13 1.25178 -0.00046 -0.01298 0.00713 -0.00585 1.24593 D14 1.20470 -0.00016 -0.01108 0.00566 -0.00542 1.19928 D15 -3.03888 -0.00026 -0.01112 0.00530 -0.00582 -3.04470 D16 -0.88290 -0.00039 -0.01221 0.00662 -0.00559 -0.88849 D17 -0.81268 0.00007 -0.01067 0.00549 -0.00518 -0.81786 D18 1.22692 -0.00004 -0.01071 0.00513 -0.00558 1.22135 D19 -2.90029 -0.00017 -0.01179 0.00645 -0.00535 -2.90563 D20 -2.07637 -0.00021 -0.02787 -0.00395 -0.03182 -2.10819 D21 1.06216 -0.00013 -0.02451 -0.00341 -0.02792 1.03424 D22 2.12861 -0.00023 -0.02798 -0.00313 -0.03111 2.09749 D23 -1.01605 -0.00014 -0.02462 -0.00260 -0.02721 -1.04326 D24 0.08075 -0.00016 -0.02887 -0.00280 -0.03167 0.04908 D25 -3.06391 -0.00008 -0.02550 -0.00226 -0.02776 -3.09167 D26 3.14043 0.00003 0.00256 -0.00017 0.00238 -3.14037 D27 0.00456 -0.00007 0.00003 0.00090 0.00092 0.00548 D28 0.00202 -0.00006 -0.00095 -0.00073 -0.00168 0.00034 D29 -3.13385 -0.00016 -0.00348 0.00034 -0.00314 -3.13699 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.091292 0.001800 NO RMS Displacement 0.017110 0.001200 NO Predicted change in Energy=-1.850778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.561777 -0.841219 -1.676237 2 6 0 3.553960 -0.877307 -0.361066 3 1 0 4.435019 -1.117585 -2.235860 4 1 0 2.709001 -0.540367 -2.253357 5 1 0 4.448410 -1.184264 0.152737 6 6 0 2.400541 -0.479396 0.541106 7 1 0 2.490912 -1.011838 1.482654 8 1 0 2.493147 0.578017 0.774918 9 6 0 0.989908 -0.743909 -0.042235 10 1 0 0.266806 -0.245042 0.597712 11 1 0 0.898908 -0.307117 -1.028526 12 6 0 0.665265 -2.217114 -0.086719 13 6 0 0.369909 -2.901386 -1.170718 14 1 0 0.685850 -2.717491 0.866872 15 1 0 0.147046 -3.950698 -1.132396 16 1 0 0.341526 -2.445287 -2.142873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315690 0.000000 3 H 1.073363 2.085390 0.000000 4 H 1.072756 2.099583 1.820062 0.000000 5 H 2.061297 1.076223 2.389565 3.037998 0.000000 6 C 2.529030 1.517439 3.501132 2.812096 2.200326 7 H 3.339829 2.132481 4.197390 3.771953 2.372806 8 H 3.027270 2.129261 3.963675 3.235402 2.704772 9 C 3.048596 2.587240 4.101270 2.808161 3.491871 10 H 4.047605 3.482011 5.115121 3.765651 4.308823 11 H 2.792072 2.796412 3.823428 2.197966 3.842360 12 C 3.579027 3.196077 4.476474 3.417990 3.928906 13 C 3.832474 3.858836 4.565259 3.495407 4.618897 14 H 4.273027 3.622177 5.122784 4.309158 4.125243 15 H 4.650269 4.652714 5.256508 4.410275 5.273182 16 H 3.627781 3.994137 4.304431 3.040701 4.870985 6 7 8 9 10 6 C 0.000000 7 H 1.085438 0.000000 8 H 1.086907 1.740268 0.000000 9 C 1.549238 2.156406 2.162165 0.000000 10 H 2.147313 2.513513 2.380216 1.086866 0.000000 11 H 2.179065 3.055672 2.564658 1.082514 1.745868 12 C 2.534760 2.692324 3.449105 1.509206 2.125154 13 C 3.594418 3.887085 4.516623 2.512484 3.192826 14 H 2.838197 2.558650 3.759675 2.194072 2.522113 15 H 4.464167 4.579202 5.445300 3.490324 4.091393 16 H 3.912545 4.451863 4.720524 2.779885 3.515319 11 12 13 14 15 11 H 0.000000 12 C 2.142353 0.000000 13 C 2.651470 1.315491 0.000000 14 H 3.073733 1.077097 2.070123 0.000000 15 H 3.721796 2.089810 1.073402 2.410017 0.000000 16 H 2.474716 2.093953 1.074205 3.041582 1.823498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688214 1.217981 0.256287 2 6 0 1.641798 0.103114 -0.440819 3 1 0 2.312429 2.037615 -0.044821 4 1 0 1.112584 1.368351 1.148948 5 1 0 2.251383 0.020106 -1.323865 6 6 0 0.831200 -1.134226 -0.102378 7 1 0 0.625706 -1.680896 -1.017310 8 1 0 1.439939 -1.787804 0.517008 9 6 0 -0.510927 -0.861469 0.621803 10 1 0 -0.894707 -1.813207 0.979835 11 1 0 -0.353421 -0.233518 1.489390 12 6 0 -1.532597 -0.240514 -0.299233 13 6 0 -2.114636 0.925296 -0.118578 14 1 0 -1.782415 -0.829114 -1.165996 15 1 0 -2.836251 1.309535 -0.814153 16 1 0 -1.893551 1.547833 0.728467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4404466 2.4158135 1.9178719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7269795632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000585 0.000634 -0.001982 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723277. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687781089 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083266 -0.000072371 0.000095431 2 6 0.000059098 0.000068791 0.000009084 3 1 0.000008961 0.000099587 -0.000029149 4 1 0.000163437 -0.000470652 -0.000206576 5 1 0.000028485 0.000112415 0.000057683 6 6 -0.000506116 -0.000562251 -0.000605204 7 1 -0.000127931 0.000042449 -0.000033724 8 1 0.000201210 0.000297006 0.000135818 9 6 -0.000025535 -0.000040324 0.000580030 10 1 -0.000163138 0.000048636 -0.000067254 11 1 -0.000187619 0.000185417 0.000188727 12 6 0.000435366 -0.000046693 -0.000199813 13 6 -0.000169630 0.000039537 -0.000050164 14 1 0.000149024 0.000039669 0.000094669 15 1 -0.000027872 -0.000005463 -0.000025411 16 1 0.000078994 0.000264247 0.000055852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605204 RMS 0.000219298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192496 RMS 0.000331154 Search for a local minimum. Step number 30 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -2.22D-05 DEPred=-1.85D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 3.0830D+00 2.2950D-01 Trust test= 1.20D+00 RLast= 7.65D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00119 0.00228 0.01179 0.01800 0.01868 Eigenvalues --- 0.03257 0.03387 0.03677 0.03704 0.04273 Eigenvalues --- 0.05170 0.05398 0.06182 0.09244 0.10600 Eigenvalues --- 0.12618 0.13670 0.14423 0.15213 0.15750 Eigenvalues --- 0.15900 0.16145 0.17064 0.19864 0.20835 Eigenvalues --- 0.25801 0.27282 0.31243 0.32433 0.33774 Eigenvalues --- 0.33829 0.34020 0.34357 0.36207 0.36609 Eigenvalues --- 0.37033 0.37343 0.37708 0.39695 0.40233 Eigenvalues --- 0.62606 0.68536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.60311392D-05. DidBck=T Rises=F RFO-DIIS coefs: -4.24593 8.01292 0.00000 -1.61181 -1.15518 Iteration 1 RMS(Cart)= 0.03463702 RMS(Int)= 0.00087805 Iteration 2 RMS(Cart)= 0.00123548 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48629 0.00013 -0.00004 0.00008 0.00003 2.48633 R2 2.02836 0.00000 0.00009 -0.00024 -0.00016 2.02821 R3 2.02721 -0.00015 0.00084 -0.00020 0.00064 2.02786 R4 2.03377 0.00002 -0.00089 0.00052 -0.00037 2.03339 R5 2.86754 0.00037 0.00286 -0.00151 0.00135 2.86890 R6 2.05118 -0.00006 -0.00072 0.00033 -0.00040 2.05078 R7 2.05396 0.00034 -0.00056 0.00021 -0.00035 2.05361 R8 2.92764 -0.00038 0.00158 -0.00020 0.00138 2.92902 R9 2.05388 0.00009 0.00022 -0.00004 0.00018 2.05406 R10 2.04566 -0.00008 -0.00007 0.00012 0.00005 2.04570 R11 2.85199 -0.00038 -0.00035 -0.00095 -0.00130 2.85068 R12 2.48592 -0.00011 0.00005 0.00000 0.00005 2.48597 R13 2.03542 0.00007 -0.00037 0.00022 -0.00016 2.03526 R14 2.02844 0.00001 -0.00016 -0.00002 -0.00017 2.02826 R15 2.02995 0.00006 0.00036 -0.00035 0.00001 2.02996 A1 2.11641 -0.00017 0.00103 -0.00017 0.00086 2.11726 A2 2.14211 0.00042 -0.00004 -0.00087 -0.00091 2.14120 A3 2.02467 -0.00025 -0.00099 0.00104 0.00005 2.02472 A4 2.07158 -0.00048 -0.00002 0.00062 0.00060 2.07218 A5 2.20387 0.00109 -0.00648 0.00252 -0.00396 2.19990 A6 2.00720 -0.00061 0.00637 -0.00293 0.00344 2.01063 A7 1.90055 -0.00055 0.00185 -0.00071 0.00112 1.90167 A8 1.89467 -0.00020 0.00491 -0.00176 0.00314 1.89781 A9 2.00807 0.00119 -0.00582 0.00121 -0.00462 2.00345 A10 1.85827 0.00012 0.00071 0.00030 0.00100 1.85927 A11 1.89513 -0.00023 -0.00132 0.00086 -0.00046 1.89466 A12 1.90147 -0.00039 0.00015 0.00004 0.00020 1.90168 A13 1.88149 0.00005 0.00230 -0.00149 0.00080 1.88229 A14 1.92913 0.00017 -0.00132 -0.00018 -0.00150 1.92763 A15 1.95371 -0.00020 0.00034 -0.00102 -0.00069 1.95303 A16 1.87060 -0.00016 0.00084 0.00041 0.00124 1.87184 A17 1.89894 0.00026 0.00227 -0.00006 0.00222 1.90116 A18 1.92723 -0.00012 -0.00417 0.00231 -0.00186 1.92537 A19 2.18994 -0.00074 -0.00596 0.00468 -0.00131 2.18863 A20 2.00785 0.00026 0.00331 -0.00273 0.00055 2.00841 A21 2.08539 0.00049 0.00273 -0.00195 0.00076 2.08615 A22 2.12432 0.00023 0.00175 -0.00115 0.00060 2.12492 A23 2.13036 -0.00039 -0.00266 0.00134 -0.00132 2.12904 A24 2.02850 0.00017 0.00093 -0.00019 0.00073 2.02923 D1 0.00815 -0.00012 0.00364 -0.00463 -0.00099 0.00716 D2 3.11241 -0.00005 -0.00078 0.00245 0.00167 3.11408 D3 -3.13566 -0.00038 0.00307 -0.00328 -0.00021 -3.13587 D4 -0.03140 -0.00031 -0.00135 0.00380 0.00245 -0.02895 D5 2.69657 -0.00019 0.11685 -0.04315 0.07370 2.77027 D6 -1.57022 -0.00045 0.12130 -0.04412 0.07720 -1.49303 D7 0.56506 -0.00029 0.12123 -0.04457 0.07666 0.64172 D8 -0.48116 -0.00012 0.11246 -0.03623 0.07623 -0.40493 D9 1.53523 -0.00038 0.11691 -0.03720 0.07973 1.61496 D10 -2.61267 -0.00022 0.11684 -0.03765 0.07919 -2.53348 D11 -2.94948 -0.00024 -0.03197 0.01437 -0.01761 -2.96708 D12 -0.91027 -0.00031 -0.03036 0.01389 -0.01647 -0.92674 D13 1.24593 -0.00048 -0.03647 0.01601 -0.02045 1.22548 D14 1.19928 -0.00017 -0.02932 0.01380 -0.01553 1.18375 D15 -3.04470 -0.00024 -0.02771 0.01332 -0.01439 -3.05909 D16 -0.88849 -0.00041 -0.03381 0.01544 -0.01838 -0.90687 D17 -0.81786 0.00003 -0.02952 0.01295 -0.01657 -0.83443 D18 1.22135 -0.00004 -0.02791 0.01247 -0.01544 1.20591 D19 -2.90563 -0.00021 -0.03401 0.01459 -0.01942 -2.92505 D20 -2.10819 -0.00007 0.00996 -0.00610 0.00387 -2.10432 D21 1.03424 -0.00004 0.00708 -0.00304 0.00405 1.03829 D22 2.09749 -0.00018 0.00545 -0.00359 0.00185 2.09934 D23 -1.04326 -0.00015 0.00256 -0.00053 0.00203 -1.04123 D24 0.04908 -0.00007 0.00547 -0.00538 0.00009 0.04917 D25 -3.09167 -0.00004 0.00258 -0.00232 0.00027 -3.09140 D26 -3.14037 0.00004 -0.00143 0.00087 -0.00056 -3.14094 D27 0.00548 0.00003 -0.00241 0.00137 -0.00104 0.00444 D28 0.00034 0.00000 0.00156 -0.00232 -0.00075 -0.00041 D29 -3.13699 0.00000 0.00058 -0.00181 -0.00123 -3.13822 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.174267 0.001800 NO RMS Displacement 0.034641 0.001200 NO Predicted change in Energy=-2.209884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.571639 -0.815149 -1.677693 2 6 0 3.544767 -0.898769 -0.364921 3 1 0 4.436051 -1.116131 -2.238169 4 1 0 2.742789 -0.448149 -2.252023 5 1 0 4.414433 -1.271557 0.147468 6 6 0 2.397431 -0.474010 0.533965 7 1 0 2.486933 -0.987033 1.486077 8 1 0 2.493662 0.587746 0.744640 9 6 0 0.984794 -0.746973 -0.042541 10 1 0 0.261813 -0.246346 0.596330 11 1 0 0.890621 -0.317510 -1.031776 12 6 0 0.667260 -2.221235 -0.079193 13 6 0 0.374770 -2.911105 -1.160451 14 1 0 0.690381 -2.716996 0.876656 15 1 0 0.157141 -3.961289 -1.118668 16 1 0 0.343501 -2.457497 -2.133687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315707 0.000000 3 H 1.073281 2.085831 0.000000 4 H 1.073097 2.099376 1.820310 0.000000 5 H 2.061510 1.076026 2.390792 3.038083 0.000000 6 C 2.527167 1.518156 3.500431 2.807431 2.203125 7 H 3.348966 2.133775 4.205441 3.785399 2.363913 8 H 2.999641 2.132059 3.946292 3.180429 2.739157 9 C 3.061068 2.584653 4.107096 2.839305 3.474725 10 H 4.055819 3.482448 5.120075 3.782734 4.300789 11 H 2.802269 2.797686 3.829263 2.221845 3.836414 12 C 3.601069 3.179717 4.481765 3.488960 3.872282 13 C 3.857530 3.838130 4.569180 3.586808 4.551664 14 H 4.294574 3.604854 5.127859 4.375919 4.060735 15 H 4.676484 4.628516 5.259018 4.506908 5.192523 16 H 3.650495 3.975710 4.308033 3.131783 4.814832 6 7 8 9 10 6 C 0.000000 7 H 1.085229 0.000000 8 H 1.086724 1.740604 0.000000 9 C 1.549971 2.156554 2.162825 0.000000 10 H 2.148624 2.508272 2.387227 1.086961 0.000000 11 H 2.178650 3.055497 2.558298 1.082540 1.746766 12 C 2.534216 2.698988 3.450336 1.508516 2.126242 13 C 3.591884 3.894534 4.512320 2.511039 3.193741 14 H 2.839444 2.567443 3.767037 2.193762 2.523166 15 H 4.462198 4.588989 5.442882 3.489253 4.093040 16 H 3.907585 4.456373 4.709721 2.776697 3.514094 11 12 13 14 15 11 H 0.000000 12 C 2.140437 0.000000 13 C 2.647526 1.315518 0.000000 14 H 3.072416 1.077015 2.070529 0.000000 15 H 3.717884 2.090099 1.073310 2.411208 0.000000 16 H 2.468419 2.093224 1.074210 3.041353 1.823838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.720990 1.196391 0.266049 2 6 0 1.621115 0.104284 -0.460871 3 1 0 2.328959 2.022706 -0.049401 4 1 0 1.206823 1.319975 1.199803 5 1 0 2.169179 0.046238 -1.385040 6 6 0 0.822867 -1.136686 -0.103676 7 1 0 0.615705 -1.695742 -1.010463 8 1 0 1.437145 -1.778813 0.521868 9 6 0 -0.518246 -0.860043 0.622476 10 1 0 -0.905365 -1.810475 0.980671 11 1 0 -0.356386 -0.232164 1.489345 12 6 0 -1.536493 -0.231956 -0.296382 13 6 0 -2.109168 0.938094 -0.113041 14 1 0 -1.792270 -0.818148 -1.162937 15 1 0 -2.828906 1.329461 -0.806441 16 1 0 -1.881274 1.556458 0.735262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4369756 2.4074439 1.9198243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6687608363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002342 -0.002550 0.003781 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723221. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687696526 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034947 0.000088064 0.000101314 2 6 0.000065956 -0.000040228 0.000100325 3 1 0.000035056 0.000046582 -0.000054138 4 1 0.000118025 -0.000352113 -0.000197418 5 1 0.000068724 0.000086179 0.000010619 6 6 -0.000542703 -0.000577224 -0.000533873 7 1 -0.000138049 0.000063192 -0.000072644 8 1 0.000159423 0.000271837 0.000070638 9 6 0.000205912 0.000198134 0.000412251 10 1 -0.000145177 -0.000020399 -0.000119422 11 1 -0.000143220 0.000247628 0.000189209 12 6 0.000141987 -0.000256140 -0.000029640 13 6 -0.000123562 0.000209571 -0.000011295 14 1 0.000174700 -0.000057283 0.000134361 15 1 -0.000043203 -0.000061152 -0.000015799 16 1 0.000131182 0.000153353 0.000015512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577224 RMS 0.000200299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970443 RMS 0.000253484 Search for a local minimum. Step number 31 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= 8.46D-05 DEPred=-2.21D-04 R=-3.83D-01 Trust test=-3.83D-01 RLast= 1.96D-01 DXMaxT set to 9.17D-01 ITU= -1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- -0.00203 0.00022 0.00404 0.01771 0.01823 Eigenvalues --- 0.03137 0.03191 0.03638 0.03673 0.04151 Eigenvalues --- 0.05171 0.05216 0.05589 0.09087 0.10293 Eigenvalues --- 0.12577 0.13473 0.14270 0.14930 0.15614 Eigenvalues --- 0.15807 0.16054 0.16592 0.18530 0.20580 Eigenvalues --- 0.21188 0.25397 0.30784 0.31625 0.32066 Eigenvalues --- 0.33777 0.33956 0.34151 0.34596 0.36430 Eigenvalues --- 0.36916 0.37254 0.37521 0.37650 0.39898 Eigenvalues --- 0.62594 0.68103 Use linear search instead of GDIIS. RFO step: Lambda=-2.16082241D-03 EMin=-2.03406122D-03 I= 1 Eig= -2.03D-03 Dot1= -3.10D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.10D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.96D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13655172 RMS(Int)= 0.01038446 Iteration 2 RMS(Cart)= 0.01497723 RMS(Int)= 0.00010563 Iteration 3 RMS(Cart)= 0.00016169 RMS(Int)= 0.00003073 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48633 0.00014 0.00000 -0.00092 -0.00092 2.48541 R2 2.02821 0.00004 0.00000 -0.00063 -0.00063 2.02757 R3 2.02786 -0.00011 0.00000 -0.00214 -0.00214 2.02572 R4 2.03339 0.00003 0.00000 0.00140 0.00140 2.03479 R5 2.86890 0.00032 0.00000 -0.00491 -0.00491 2.86399 R6 2.05078 -0.00010 0.00000 0.00319 0.00319 2.05398 R7 2.05361 0.00029 0.00000 0.00029 0.00029 2.05390 R8 2.92902 -0.00047 0.00000 0.00099 0.00099 2.93001 R9 2.05406 0.00002 0.00000 0.00182 0.00182 2.05588 R10 2.04570 -0.00006 0.00000 0.00151 0.00151 2.04721 R11 2.85068 -0.00005 0.00000 -0.00337 -0.00337 2.84731 R12 2.48597 -0.00014 0.00000 0.00070 0.00070 2.48667 R13 2.03526 0.00015 0.00000 -0.00138 -0.00138 2.03388 R14 2.02826 0.00007 0.00000 -0.00151 -0.00151 2.02675 R15 2.02996 0.00005 0.00000 -0.00002 -0.00002 2.02994 A1 2.11726 -0.00013 0.00000 -0.00216 -0.00216 2.11510 A2 2.14120 0.00035 0.00000 -0.00071 -0.00071 2.14049 A3 2.02472 -0.00022 0.00000 0.00288 0.00287 2.02760 A4 2.07218 -0.00038 0.00000 -0.00009 -0.00010 2.07208 A5 2.19990 0.00075 0.00000 0.01895 0.01894 2.21885 A6 2.01063 -0.00037 0.00000 -0.01871 -0.01871 1.99192 A7 1.90167 -0.00038 0.00000 -0.00611 -0.00623 1.89544 A8 1.89781 -0.00021 0.00000 -0.00722 -0.00720 1.89061 A9 2.00345 0.00097 0.00000 0.01995 0.01993 2.02338 A10 1.85927 0.00011 0.00000 -0.00407 -0.00411 1.85516 A11 1.89466 -0.00025 0.00000 0.00298 0.00295 1.89762 A12 1.90168 -0.00029 0.00000 -0.00716 -0.00712 1.89456 A13 1.88229 0.00014 0.00000 -0.01464 -0.01462 1.86767 A14 1.92763 0.00008 0.00000 0.00406 0.00400 1.93162 A15 1.95303 -0.00023 0.00000 0.01232 0.01229 1.96532 A16 1.87184 -0.00016 0.00000 -0.00059 -0.00059 1.87126 A17 1.90116 0.00013 0.00000 -0.00292 -0.00287 1.89829 A18 1.92537 0.00005 0.00000 0.00075 0.00067 1.92604 A19 2.18863 -0.00065 0.00000 0.01259 0.01252 2.20116 A20 2.00841 0.00027 0.00000 -0.00640 -0.00647 2.00194 A21 2.08615 0.00038 0.00000 -0.00622 -0.00628 2.07986 A22 2.12492 0.00015 0.00000 -0.00259 -0.00260 2.12232 A23 2.12904 -0.00025 0.00000 0.00214 0.00213 2.13117 A24 2.02923 0.00010 0.00000 0.00048 0.00047 2.02969 D1 0.00716 -0.00005 0.00000 -0.00893 -0.00894 -0.00179 D2 3.11408 -0.00004 0.00000 -0.00401 -0.00399 3.11009 D3 -3.13587 -0.00026 0.00000 -0.00720 -0.00721 3.14010 D4 -0.02895 -0.00025 0.00000 -0.00228 -0.00226 -0.03121 D5 2.77027 -0.00009 0.00000 -0.20302 -0.20304 2.56722 D6 -1.49303 -0.00028 0.00000 -0.21511 -0.21507 -1.70810 D7 0.64172 -0.00015 0.00000 -0.21609 -0.21608 0.42564 D8 -0.40493 -0.00009 0.00000 -0.19796 -0.19800 -0.60293 D9 1.61496 -0.00028 0.00000 -0.21004 -0.21003 1.40493 D10 -2.53348 -0.00014 0.00000 -0.21102 -0.21103 -2.74451 D11 -2.96708 -0.00016 0.00000 -0.01866 -0.01864 -2.98573 D12 -0.92674 -0.00023 0.00000 -0.02565 -0.02563 -0.95238 D13 1.22548 -0.00027 0.00000 -0.01298 -0.01291 1.21257 D14 1.18375 -0.00015 0.00000 -0.02669 -0.02673 1.15702 D15 -3.05909 -0.00021 0.00000 -0.03367 -0.03372 -3.09282 D16 -0.90687 -0.00026 0.00000 -0.02100 -0.02100 -0.92787 D17 -0.83443 0.00002 0.00000 -0.01963 -0.01965 -0.85408 D18 1.20591 -0.00005 0.00000 -0.02662 -0.02664 1.17927 D19 -2.92505 -0.00010 0.00000 -0.01395 -0.01392 -2.93897 D20 -2.10432 0.00000 0.00000 -0.14218 -0.14219 -2.24651 D21 1.03829 -0.00001 0.00000 -0.11988 -0.11989 0.91840 D22 2.09934 -0.00012 0.00000 -0.12969 -0.12969 1.96965 D23 -1.04123 -0.00013 0.00000 -0.10739 -0.10739 -1.14862 D24 0.04917 -0.00002 0.00000 -0.12767 -0.12766 -0.07849 D25 -3.09140 -0.00003 0.00000 -0.10537 -0.10536 3.08643 D26 -3.14094 0.00002 0.00000 0.00996 0.00996 -3.13098 D27 0.00444 0.00007 0.00000 0.00172 0.00171 0.00615 D28 -0.00041 0.00003 0.00000 -0.01325 -0.01324 -0.01365 D29 -3.13822 0.00009 0.00000 -0.02149 -0.02149 3.12348 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.635630 0.001800 NO RMS Displacement 0.142761 0.001200 NO Predicted change in Energy=-6.763642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.587560 -0.923588 -1.646091 2 6 0 3.580703 -0.816984 -0.335215 3 1 0 4.488496 -1.157438 -2.179797 4 1 0 2.707489 -0.784510 -2.242112 5 1 0 4.501518 -0.970936 0.201276 6 6 0 2.402232 -0.457280 0.547244 7 1 0 2.503217 -0.984413 1.492401 8 1 0 2.461503 0.602445 0.781286 9 6 0 0.998896 -0.754749 -0.041135 10 1 0 0.270654 -0.301081 0.627763 11 1 0 0.882316 -0.283098 -1.009422 12 6 0 0.713125 -2.230867 -0.139402 13 6 0 0.289453 -2.869349 -1.209173 14 1 0 0.860556 -2.779387 0.774807 15 1 0 0.099469 -3.924808 -1.195265 16 1 0 0.110800 -2.365961 -2.141151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315222 0.000000 3 H 1.072946 2.083862 0.000000 4 H 1.071966 2.097574 1.820699 0.000000 5 H 2.061632 1.076765 2.388402 3.037012 0.000000 6 C 2.536369 1.515557 3.504208 2.825026 2.188729 7 H 3.321089 2.128189 4.178075 3.745435 2.379157 8 H 3.080412 2.124608 3.996736 3.335429 2.640757 9 C 3.050504 2.599247 4.112583 2.786481 3.517649 10 H 4.069373 3.485672 5.138671 3.795794 4.304742 11 H 2.852003 2.832116 3.890859 2.258804 3.877825 12 C 3.498781 3.203188 4.423674 3.238954 4.006920 13 C 3.854140 3.975969 4.637318 3.355654 4.830614 14 H 4.091612 3.533040 4.952005 4.061095 4.105610 15 H 4.623565 4.745234 5.281212 4.214158 5.482127 16 H 3.796497 4.207251 4.541613 3.042034 5.168313 6 7 8 9 10 6 C 0.000000 7 H 1.086917 0.000000 8 H 1.086879 1.739409 0.000000 9 C 1.550493 2.160431 2.158140 0.000000 10 H 2.138810 2.489755 2.374815 1.087923 0.000000 11 H 2.182589 3.062398 2.546498 1.083339 1.747807 12 C 2.543654 2.724126 3.454294 1.506734 2.123299 13 C 3.656079 3.968909 4.553359 2.517768 3.157640 14 H 2.796557 2.536772 3.741639 2.187250 2.551785 15 H 4.512516 4.652685 5.475579 3.491455 4.060065 16 H 4.015120 4.564542 4.783082 2.791914 3.457769 11 12 13 14 15 11 H 0.000000 12 C 2.139945 0.000000 13 C 2.660842 1.315890 0.000000 14 H 3.068453 1.076284 2.066501 0.000000 15 H 3.729536 2.088266 1.072511 2.402587 0.000000 16 H 2.492863 2.094766 1.074198 3.039057 1.823412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614674 1.288888 0.227015 2 6 0 1.699760 0.121329 -0.372464 3 1 0 2.263524 2.100038 -0.041762 4 1 0 0.904009 1.489424 1.004094 5 1 0 2.436602 -0.010428 -1.146497 6 6 0 0.883169 -1.120658 -0.076557 7 1 0 0.735462 -1.667609 -1.004144 8 1 0 1.469170 -1.768945 0.569688 9 6 0 -0.498199 -0.881949 0.585914 10 1 0 -0.883983 -1.856485 0.877506 11 1 0 -0.392312 -0.295282 1.490477 12 6 0 -1.483974 -0.230367 -0.348932 13 6 0 -2.200130 0.843988 -0.095064 14 1 0 -1.602980 -0.728473 -1.295566 15 1 0 -2.890112 1.242072 -0.813210 16 1 0 -2.131177 1.368304 0.839944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5131238 2.3857834 1.8862691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4118921132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.000484 0.012325 -0.020595 Ang= -2.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723269. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688148352 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001071385 0.000648440 0.000387530 2 6 0.000838688 -0.000635908 0.001370989 3 1 0.000127104 -0.000213498 -0.000246554 4 1 -0.000169677 -0.000712735 -0.000381585 5 1 0.000417007 0.000481664 -0.000464360 6 6 -0.001649362 -0.001375799 -0.001500393 7 1 -0.000666633 0.000023047 -0.000637392 8 1 0.000353218 0.000500395 0.000315824 9 6 0.001054216 0.002171676 0.000153766 10 1 -0.000506652 -0.000430613 -0.000823875 11 1 0.000142812 0.000636736 0.000354882 12 6 -0.000114534 -0.002018811 0.001322345 13 6 -0.000043756 0.001881368 0.000175943 14 1 0.000956186 -0.000689414 0.000481019 15 1 -0.000419909 -0.000463977 -0.000049380 16 1 0.000752676 0.000197427 -0.000458759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171676 RMS 0.000842706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003095681 RMS 0.000772027 Search for a local minimum. Step number 32 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 29 31 30 32 ITU= 0 -1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00671 0.00102 0.00299 0.01650 0.01812 Eigenvalues --- 0.02905 0.03119 0.03570 0.03615 0.04092 Eigenvalues --- 0.04946 0.05164 0.05442 0.08564 0.10347 Eigenvalues --- 0.11845 0.12571 0.13789 0.14236 0.15254 Eigenvalues --- 0.15645 0.16000 0.16406 0.17061 0.20346 Eigenvalues --- 0.20651 0.23907 0.30080 0.31502 0.31896 Eigenvalues --- 0.33774 0.33938 0.34145 0.34539 0.36306 Eigenvalues --- 0.36903 0.37216 0.37522 0.37615 0.39825 Eigenvalues --- 0.62564 0.68073 RFO step: Lambda=-8.19523349D-03 EMin=-6.70968309D-03 Quartic linear search produced a step of 0.73771. Iteration 1 RMS(Cart)= 0.14629794 RMS(Int)= 0.08361600 Iteration 2 RMS(Cart)= 0.10851029 RMS(Int)= 0.02465508 Iteration 3 RMS(Cart)= 0.04174552 RMS(Int)= 0.00124652 Iteration 4 RMS(Cart)= 0.00153594 RMS(Int)= 0.00042581 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042581 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48541 0.00026 -0.00065 0.00686 0.00620 2.49161 R2 2.02757 0.00028 -0.00058 0.01034 0.00976 2.03733 R3 2.02572 0.00026 -0.00110 -0.00106 -0.00216 2.02356 R4 2.03479 0.00006 0.00076 -0.00242 -0.00166 2.03313 R5 2.86399 -0.00018 -0.00262 -0.00333 -0.00596 2.85803 R6 2.05398 -0.00063 0.00206 -0.01562 -0.01356 2.04042 R7 2.05390 0.00058 -0.00004 0.01119 0.01115 2.06505 R8 2.93001 -0.00233 0.00175 -0.07189 -0.07015 2.85986 R9 2.05588 -0.00035 0.00147 -0.01222 -0.01074 2.04513 R10 2.04721 -0.00006 0.00115 -0.00789 -0.00674 2.04048 R11 2.84731 0.00076 -0.00345 0.05558 0.05213 2.89945 R12 2.48667 -0.00061 0.00056 -0.00592 -0.00536 2.48131 R13 2.03388 0.00089 -0.00113 0.01581 0.01468 2.04856 R14 2.02675 0.00053 -0.00124 0.01558 0.01434 2.04109 R15 2.02994 0.00037 -0.00001 0.00799 0.00798 2.03791 A1 2.11510 -0.00005 -0.00096 -0.00482 -0.00667 2.10843 A2 2.14049 0.00038 -0.00119 0.02889 0.02681 2.16730 A3 2.02760 -0.00033 0.00216 -0.02405 -0.02278 2.00482 A4 2.07208 0.00036 0.00037 -0.00785 -0.00826 2.06382 A5 2.21885 -0.00173 0.01105 -0.06777 -0.05759 2.16126 A6 1.99192 0.00137 -0.01127 0.07365 0.06141 2.05333 A7 1.89544 0.00042 -0.00376 0.02985 0.02612 1.92157 A8 1.89061 0.00041 -0.00300 -0.01759 -0.02054 1.87007 A9 2.02338 -0.00105 0.01129 -0.02606 -0.01482 2.00856 A10 1.85516 -0.00008 -0.00229 -0.00007 -0.00227 1.85289 A11 1.89762 0.00013 0.00183 -0.00315 -0.00129 1.89633 A12 1.89456 0.00025 -0.00510 0.01884 0.01354 1.90810 A13 1.86767 0.00135 -0.01019 0.08170 0.07127 1.93894 A14 1.93162 -0.00020 0.00184 0.00762 0.00930 1.94093 A15 1.96532 -0.00150 0.00856 -0.04025 -0.03134 1.93397 A16 1.87126 -0.00049 0.00049 -0.03828 -0.03834 1.83292 A17 1.89829 0.00006 -0.00048 -0.03436 -0.03412 1.86417 A18 1.92604 0.00083 -0.00088 0.02394 0.02314 1.94918 A19 2.20116 -0.00310 0.00827 -0.10408 -0.09628 2.10487 A20 2.00194 0.00164 -0.00436 0.05756 0.05273 2.05467 A21 2.07986 0.00146 -0.00408 0.04790 0.04335 2.12321 A22 2.12232 0.00032 -0.00148 0.01547 0.01371 2.13603 A23 2.13117 -0.00035 0.00059 0.00418 0.00449 2.13565 A24 2.02969 0.00003 0.00088 -0.01946 -0.01886 2.01083 D1 -0.00179 0.00012 -0.00733 0.06541 0.05720 0.05541 D2 3.11009 0.00017 -0.00171 -0.01962 -0.02051 3.08958 D3 3.14010 -0.00062 -0.00548 -0.01880 -0.02511 3.11499 D4 -0.03121 -0.00057 0.00014 -0.10383 -0.10281 -0.13403 D5 2.56722 -0.00079 -0.09542 -0.33658 -0.43144 2.13579 D6 -1.70810 -0.00045 -0.10171 -0.33031 -0.43164 -2.13974 D7 0.42564 -0.00054 -0.10285 -0.33757 -0.43974 -0.01410 D8 -0.60293 -0.00075 -0.08983 -0.41935 -0.50971 -1.11263 D9 1.40493 -0.00041 -0.09612 -0.41308 -0.50991 0.89503 D10 -2.74451 -0.00050 -0.09726 -0.42034 -0.51801 3.02066 D11 -2.98573 -0.00025 -0.02674 0.04184 0.01476 -2.97097 D12 -0.95238 -0.00016 -0.03106 0.04712 0.01626 -0.93612 D13 1.21257 -0.00033 -0.02461 0.05460 0.03028 1.24285 D14 1.15702 -0.00015 -0.03118 0.02350 -0.00808 1.14894 D15 -3.09282 -0.00007 -0.03550 0.02878 -0.00657 -3.09939 D16 -0.92787 -0.00023 -0.02905 0.03626 0.00745 -0.92042 D17 -0.85408 -0.00025 -0.02672 0.01521 -0.01195 -0.86603 D18 1.17927 -0.00016 -0.03104 0.02049 -0.01045 1.16883 D19 -2.93897 -0.00033 -0.02459 0.02797 0.00357 -2.93539 D20 -2.24651 0.00066 -0.10204 0.11442 0.01261 -2.23391 D21 0.91840 0.00039 -0.08546 0.04321 -0.04202 0.87638 D22 1.96965 -0.00014 -0.09431 0.06000 -0.03450 1.93516 D23 -1.14862 -0.00041 -0.07773 -0.01121 -0.08912 -1.23774 D24 -0.07849 -0.00006 -0.09411 0.11302 0.01886 -0.05962 D25 3.08643 -0.00033 -0.07753 0.04181 -0.03576 3.05066 D26 -3.13098 0.00012 0.00693 0.03584 0.04278 -3.08821 D27 0.00615 0.00055 0.00049 0.08807 0.08857 0.09472 D28 -0.01365 0.00040 -0.01033 0.10992 0.09959 0.08594 D29 3.12348 0.00083 -0.01676 0.16216 0.14539 -3.01432 Item Value Threshold Converged? Maximum Force 0.003096 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 1.387269 0.001800 NO RMS Displacement 0.274908 0.001200 NO Predicted change in Energy=-7.634523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.428566 -1.194610 -1.553654 2 6 0 3.559842 -0.737065 -0.324072 3 1 0 4.290921 -1.336582 -2.184928 4 1 0 2.500830 -1.518621 -1.979077 5 1 0 4.543050 -0.460503 0.014078 6 6 0 2.394706 -0.450938 0.596775 7 1 0 2.490203 -1.025969 1.505654 8 1 0 2.467482 0.598726 0.891853 9 6 0 1.027735 -0.710198 0.001395 10 1 0 0.244565 -0.327804 0.643002 11 1 0 0.903538 -0.186162 -0.934486 12 6 0 0.777837 -2.215971 -0.154623 13 6 0 0.391055 -2.713500 -1.306565 14 1 0 0.960249 -2.849297 0.706071 15 1 0 0.160460 -3.760694 -1.436279 16 1 0 0.316947 -2.112816 -2.199130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318504 0.000000 3 H 1.078109 2.087267 0.000000 4 H 1.070823 2.114564 1.811060 0.000000 5 H 2.058827 1.075886 2.380485 3.043508 0.000000 6 C 2.499251 1.512405 3.481073 2.790380 2.225985 7 H 3.204423 2.139039 4.118186 3.519399 2.599756 8 H 3.181232 2.110938 4.066562 3.567424 2.490068 9 C 2.901175 2.553079 3.977530 2.597273 3.524195 10 H 3.964153 3.477612 5.038632 3.658425 4.346277 11 H 2.788567 2.780657 3.789649 2.327652 3.771086 12 C 3.166517 3.155223 4.151774 2.604541 4.157759 13 C 3.405078 3.861709 4.228047 2.516179 4.905014 14 H 3.733220 3.504369 4.662570 3.369586 4.361382 15 H 4.156812 4.683496 4.847422 3.286161 5.674671 16 H 3.307857 3.990602 4.049100 2.273948 5.048601 6 7 8 9 10 6 C 0.000000 7 H 1.079741 0.000000 8 H 1.092778 1.736923 0.000000 9 C 1.513374 2.121631 2.139876 0.000000 10 H 2.154159 2.504893 2.421104 1.082238 0.000000 11 H 2.153706 3.029367 2.529325 1.079774 1.715452 12 C 2.508826 2.665487 3.445654 1.534322 2.117960 13 C 3.571625 3.893939 4.485023 2.475750 3.084447 14 H 2.796737 2.510899 3.767642 2.253191 2.621852 15 H 4.481032 4.643425 5.454090 3.482039 4.014376 16 H 3.859534 4.430542 4.640198 2.704601 3.356966 11 12 13 14 15 11 H 0.000000 12 C 2.178098 0.000000 13 C 2.605479 1.313052 0.000000 14 H 3.128408 1.084053 2.095980 0.000000 15 H 3.685274 2.099992 1.080100 2.461701 0.000000 16 H 2.378111 2.098349 1.078418 3.065361 1.822618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223593 1.397826 0.155125 2 6 0 1.716342 0.237841 -0.232282 3 1 0 1.811850 2.298600 0.085264 4 1 0 0.215613 1.542816 0.486209 5 1 0 2.737129 0.205672 -0.570648 6 6 0 0.977459 -1.075635 -0.105000 7 1 0 0.878796 -1.541267 -1.074171 8 1 0 1.606003 -1.742501 0.490302 9 6 0 -0.393665 -0.981626 0.528628 10 1 0 -0.791504 -1.964805 0.743851 11 1 0 -0.348573 -0.482512 1.485061 12 6 0 -1.387160 -0.299014 -0.420662 13 6 0 -2.108961 0.719387 -0.013270 14 1 0 -1.446890 -0.667671 -1.438353 15 1 0 -2.850992 1.190483 -0.641024 16 1 0 -1.977078 1.168509 0.958266 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4851570 2.7004427 2.0227368 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2632066705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998858 -0.017995 0.010613 -0.042971 Ang= -5.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723616. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682695363 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010937227 -0.006212298 -0.003962428 2 6 -0.007511889 0.002532657 -0.013215772 3 1 -0.001078395 0.001542801 0.001851368 4 1 0.002834681 0.004354722 0.002618988 5 1 -0.001812273 -0.001201068 0.005085426 6 6 0.012319353 0.015142172 0.008979636 7 1 0.002737525 -0.002475616 0.005008571 8 1 -0.000415594 -0.002818540 0.000311448 9 6 -0.010553993 -0.018160698 0.002573057 10 1 0.001702939 0.002844009 0.007280486 11 1 0.001870335 -0.003439532 -0.004933640 12 6 0.000751191 0.014885938 -0.008984102 13 6 -0.004601406 -0.016731433 -0.004323770 14 1 -0.005315947 0.006003236 -0.003510055 15 1 0.003057586 0.003410592 0.000709485 16 1 -0.004921340 0.000323058 0.004511303 ------------------------------------------------------------------- Cartesian Forces: Max 0.018160698 RMS 0.006934785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022962925 RMS 0.007350381 Search for a local minimum. Step number 33 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 31 30 33 32 DE= 5.45D-03 DEPred=-7.63D-03 R=-7.14D-01 Trust test=-7.14D-01 RLast= 1.21D+00 DXMaxT set to 4.58D-01 ITU= -1 0 -1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00264 0.00518 0.01803 0.01846 Eigenvalues --- 0.03120 0.03244 0.03628 0.03633 0.04142 Eigenvalues --- 0.04990 0.05062 0.05493 0.09198 0.10336 Eigenvalues --- 0.12511 0.13496 0.14157 0.15120 0.15357 Eigenvalues --- 0.15753 0.16006 0.16397 0.18533 0.20422 Eigenvalues --- 0.21167 0.27441 0.30665 0.31890 0.33742 Eigenvalues --- 0.33841 0.34145 0.34494 0.36170 0.36871 Eigenvalues --- 0.36998 0.37473 0.37588 0.38284 0.43714 Eigenvalues --- 0.62835 0.68125 RFO step: Lambda=-1.13697075D-03 EMin= 7.74140972D-04 Quartic linear search produced a step of -0.79283. Iteration 1 RMS(Cart)= 0.18241007 RMS(Int)= 0.01359744 Iteration 2 RMS(Cart)= 0.01972707 RMS(Int)= 0.00024871 Iteration 3 RMS(Cart)= 0.00026862 RMS(Int)= 0.00014805 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49161 -0.00163 -0.00492 -0.00067 -0.00559 2.48603 R2 2.03733 -0.00215 -0.00774 0.00042 -0.00732 2.03001 R3 2.02356 -0.00481 0.00171 -0.00164 0.00007 2.02363 R4 2.03313 -0.00037 0.00132 0.00118 0.00249 2.03562 R5 2.85803 0.00704 0.00472 -0.00269 0.00203 2.86006 R6 2.04042 0.00578 0.01075 0.00104 0.01179 2.05220 R7 2.06505 -0.00265 -0.00884 0.00107 -0.00777 2.05728 R8 2.85986 0.02076 0.05561 -0.00495 0.05067 2.91053 R9 2.04513 0.00409 0.00852 0.00112 0.00964 2.05477 R10 2.04048 0.00239 0.00534 0.00201 0.00735 2.04783 R11 2.89945 -0.00477 -0.04133 0.00190 -0.03944 2.86001 R12 2.48131 0.00604 0.00425 0.00064 0.00490 2.48620 R13 2.04856 -0.00719 -0.01164 0.00090 -0.01074 2.03782 R14 2.04109 -0.00404 -0.01137 0.00050 -0.01087 2.03023 R15 2.03791 -0.00322 -0.00632 0.00157 -0.00475 2.03316 A1 2.10843 -0.00036 0.00529 -0.00096 0.00472 2.11315 A2 2.16730 -0.00161 -0.02126 -0.00246 -0.02332 2.14398 A3 2.00482 0.00215 0.01806 0.00233 0.02078 2.02560 A4 2.06382 -0.00672 0.00655 0.00200 0.00827 2.07209 A5 2.16126 0.02296 0.04566 0.00510 0.05048 2.21174 A6 2.05333 -0.01605 -0.04869 -0.00524 -0.05422 1.99912 A7 1.92157 -0.00647 -0.02071 -0.00065 -0.02143 1.90014 A8 1.87007 -0.00720 0.01629 -0.00597 0.01034 1.88041 A9 2.00856 0.02029 0.01175 0.01286 0.02464 2.03320 A10 1.85289 0.00191 0.00180 -0.00292 -0.00119 1.85170 A11 1.89633 -0.00515 0.00102 0.00173 0.00280 1.89913 A12 1.90810 -0.00466 -0.01074 -0.00643 -0.01714 1.89095 A13 1.93894 -0.01262 -0.05650 -0.00499 -0.06153 1.87741 A14 1.94093 -0.00193 -0.00738 -0.00372 -0.01119 1.92974 A15 1.93397 0.01978 0.02485 0.01284 0.03774 1.97171 A16 1.83292 0.00568 0.03040 -0.00074 0.02953 1.86245 A17 1.86417 -0.00374 0.02705 -0.00692 0.02030 1.88447 A18 1.94918 -0.00854 -0.01835 0.00245 -0.01590 1.93328 A19 2.10487 0.02077 0.07634 -0.00326 0.07266 2.17753 A20 2.05467 -0.01205 -0.04180 0.00202 -0.04021 2.01446 A21 2.12321 -0.00863 -0.03437 0.00205 -0.03273 2.09047 A22 2.13603 -0.00028 -0.01087 0.00122 -0.00963 2.12640 A23 2.13565 -0.00091 -0.00356 -0.00126 -0.00480 2.13085 A24 2.01083 0.00129 0.01496 0.00013 0.01510 2.02593 D1 0.05541 -0.00128 -0.04535 -0.00905 -0.05453 0.00089 D2 3.08958 -0.00019 0.01626 0.01151 0.02790 3.11748 D3 3.11499 0.00164 0.01991 -0.02597 -0.00620 3.10879 D4 -0.13403 0.00273 0.08151 -0.00541 0.07623 -0.05780 D5 2.13579 0.00321 0.34206 -0.19698 0.14509 2.28088 D6 -2.13974 -0.00178 0.34222 -0.20403 0.13829 -2.00144 D7 -0.01410 0.00016 0.34864 -0.20831 0.14047 0.12637 D8 -1.11263 0.00481 0.40411 -0.17613 0.22782 -0.88481 D9 0.89503 -0.00018 0.40427 -0.18318 0.22103 1.11605 D10 3.02066 0.00176 0.41070 -0.18746 0.22320 -3.03932 D11 -2.97097 0.00236 -0.01170 -0.01933 -0.03108 -3.00205 D12 -0.93612 0.00030 -0.01289 -0.02570 -0.03851 -0.97462 D13 1.24285 0.00237 -0.02401 -0.01578 -0.03970 1.20315 D14 1.14894 0.00033 0.00640 -0.02912 -0.02284 1.12610 D15 -3.09939 -0.00174 0.00521 -0.03549 -0.03027 -3.12966 D16 -0.92042 0.00033 -0.00591 -0.02557 -0.03146 -0.95188 D17 -0.86603 0.00340 0.00948 -0.02312 -0.01375 -0.87978 D18 1.16883 0.00133 0.00828 -0.02949 -0.02119 1.14764 D19 -2.93539 0.00340 -0.00283 -0.01957 -0.02237 -2.95777 D20 -2.23391 -0.00746 -0.00999 -0.21628 -0.22626 -2.46016 D21 0.87638 -0.00449 0.03332 -0.18725 -0.15393 0.72245 D22 1.93516 -0.00127 0.02735 -0.21335 -0.18603 1.74913 D23 -1.23774 0.00170 0.07066 -0.18432 -0.11371 -1.35145 D24 -0.05962 -0.00153 -0.01496 -0.20976 -0.22469 -0.28431 D25 3.05066 0.00144 0.02835 -0.18073 -0.15237 2.89830 D26 -3.08821 -0.00033 -0.03391 0.02647 -0.00744 -3.09565 D27 0.09472 -0.00341 -0.07022 0.02386 -0.04636 0.04837 D28 0.08594 -0.00338 -0.07896 -0.00372 -0.08268 0.00326 D29 -3.01432 -0.00646 -0.11527 -0.00632 -0.12159 -3.13591 Item Value Threshold Converged? Maximum Force 0.022963 0.000450 NO RMS Force 0.007350 0.000300 NO Maximum Displacement 0.892052 0.001800 NO RMS Displacement 0.190740 0.001200 NO Predicted change in Energy=-1.608892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.608522 -1.090752 -1.563115 2 6 0 3.612542 -0.724837 -0.299486 3 1 0 4.526885 -1.251116 -2.096851 4 1 0 2.707380 -1.275384 -2.111381 5 1 0 4.558775 -0.586353 0.196333 6 6 0 2.402764 -0.436933 0.563164 7 1 0 2.500527 -0.980856 1.498013 8 1 0 2.425815 0.619560 0.824863 9 6 0 1.027675 -0.753499 -0.054163 10 1 0 0.268056 -0.363998 0.619313 11 1 0 0.904713 -0.233267 -0.996801 12 6 0 0.784213 -2.237503 -0.224451 13 6 0 0.180279 -2.784971 -1.257146 14 1 0 1.109721 -2.857120 0.595915 15 1 0 -0.004773 -3.841916 -1.310536 16 1 0 -0.155107 -2.203059 -2.097658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315548 0.000000 3 H 1.074235 2.084110 0.000000 4 H 1.070860 2.098901 1.819724 0.000000 5 H 2.062293 1.077205 2.387806 3.037757 0.000000 6 C 2.530295 1.513479 3.500066 2.819395 2.192095 7 H 3.257334 2.129113 4.135481 3.627294 2.467061 8 H 3.166449 2.116574 4.055901 3.505941 2.529584 9 C 3.008561 2.596640 4.082237 2.706644 3.543918 10 H 4.055844 3.487117 5.128562 3.773277 4.317248 11 H 2.892503 2.839054 3.919982 2.361760 3.860105 12 C 3.329231 3.208307 4.299585 2.860900 4.141338 13 C 3.836254 4.116028 4.685167 3.065095 5.110553 14 H 3.745059 3.407710 4.637590 3.519070 4.148738 15 H 4.548472 4.880919 5.278869 3.818929 5.804767 16 H 3.960791 4.428740 4.777786 3.009087 5.486057 6 7 8 9 10 6 C 0.000000 7 H 1.085980 0.000000 8 H 1.088666 1.737828 0.000000 9 C 1.540186 2.151798 2.147736 0.000000 10 H 2.136691 2.477207 2.380244 1.087338 0.000000 11 H 2.172355 3.054441 2.521810 1.083664 1.741909 12 C 2.545997 2.737111 3.458139 1.513453 2.118579 13 C 3.710290 4.028558 4.579086 2.508412 3.064297 14 H 2.744146 2.503695 3.724490 2.203305 2.631464 15 H 4.571750 4.727593 5.511121 3.490379 3.986812 16 H 4.091684 4.634115 4.813467 2.770572 3.308043 11 12 13 14 15 11 H 0.000000 12 C 2.151280 0.000000 13 C 2.665291 1.315643 0.000000 14 H 3.076260 1.078370 2.074344 0.000000 15 H 3.734695 2.091942 1.074350 2.417948 0.000000 16 H 2.493027 2.095808 1.075902 3.046788 1.824284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477594 1.362594 0.184806 2 6 0 1.777594 0.156498 -0.246471 3 1 0 2.148616 2.187942 0.034765 4 1 0 0.552349 1.591316 0.673017 5 1 0 2.714790 0.007219 -0.756128 6 6 0 0.945810 -1.096947 -0.080255 7 1 0 0.856181 -1.589364 -1.044021 8 1 0 1.501656 -1.781695 0.557983 9 6 0 -0.462166 -0.913109 0.516387 10 1 0 -0.871014 -1.903067 0.703819 11 1 0 -0.406660 -0.412156 1.475706 12 6 0 -1.407941 -0.185908 -0.414864 13 6 0 -2.295907 0.707339 -0.034677 14 1 0 -1.346850 -0.472186 -1.452744 15 1 0 -2.973230 1.165297 -0.731625 16 1 0 -2.385737 1.023885 0.989674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7245853 2.3775018 1.8696550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8539870004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 -0.016492 0.012354 -0.023753 Ang= -3.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.000829 0.002941 0.019614 Ang= -2.27 deg. Keep R1 ints in memory in canonical form, NReq=4723319. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689003593 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988315 -0.001883562 -0.000578732 2 6 -0.000873330 -0.000171753 -0.000883687 3 1 -0.000266024 0.000241605 0.000231259 4 1 -0.000405382 0.000649827 0.000029590 5 1 -0.000599496 0.000713550 0.000406516 6 6 0.001088822 0.002905580 0.000587195 7 1 0.000270380 -0.000735537 0.000768630 8 1 0.000361747 -0.000494208 0.000416093 9 6 -0.000322984 -0.001667502 0.000246077 10 1 0.000250637 0.000252014 0.000718156 11 1 0.000402997 -0.000672121 -0.000634247 12 6 -0.000638419 0.001203091 0.000068058 13 6 -0.000235491 -0.001858493 -0.001381248 14 1 -0.000536737 0.000832404 -0.000912479 15 1 0.000536962 0.000647365 -0.000001856 16 1 -0.000021996 0.000037740 0.000920675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905580 RMS 0.000856517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819916 RMS 0.000593690 Search for a local minimum. Step number 34 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 34 DE= -8.55D-04 DEPred=-1.61D-03 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-01 DXNew= 7.7075D-01 2.6371D+00 Trust test= 5.32D-01 RLast= 8.79D-01 DXMaxT set to 7.71D-01 ITU= 1 -1 0 -1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00233 0.00386 0.01813 0.01880 Eigenvalues --- 0.03127 0.03344 0.03518 0.03662 0.04184 Eigenvalues --- 0.04918 0.05161 0.05497 0.09383 0.10521 Eigenvalues --- 0.12611 0.13623 0.14215 0.15159 0.15418 Eigenvalues --- 0.15825 0.16049 0.16419 0.19366 0.20562 Eigenvalues --- 0.22126 0.27368 0.30785 0.32136 0.33761 Eigenvalues --- 0.33838 0.34158 0.34709 0.36124 0.36826 Eigenvalues --- 0.36977 0.37457 0.37587 0.38752 0.44506 Eigenvalues --- 0.63151 0.68150 RFO step: Lambda=-2.50471285D-04 EMin= 1.00399027D-03 Quartic linear search produced a step of 0.04026. Iteration 1 RMS(Cart)= 0.05512050 RMS(Int)= 0.00156869 Iteration 2 RMS(Cart)= 0.00234293 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00001207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48603 0.00058 0.00002 0.00189 0.00192 2.48794 R2 2.03001 -0.00038 0.00010 -0.00064 -0.00054 2.02947 R3 2.02363 0.00021 -0.00008 0.00028 0.00019 2.02382 R4 2.03562 -0.00025 0.00003 -0.00040 -0.00036 2.03526 R5 2.86006 -0.00039 -0.00016 -0.00274 -0.00289 2.85717 R6 2.05220 0.00105 -0.00007 0.00308 0.00301 2.05521 R7 2.05728 -0.00037 0.00014 0.00013 0.00027 2.05755 R8 2.91053 0.00115 -0.00078 -0.00130 -0.00209 2.90844 R9 2.05477 0.00036 -0.00004 0.00032 0.00028 2.05505 R10 2.04783 0.00018 0.00002 0.00119 0.00122 2.04905 R11 2.86001 -0.00055 0.00051 0.00154 0.00206 2.86207 R12 2.48620 0.00072 -0.00002 0.00052 0.00050 2.48671 R13 2.03782 -0.00133 0.00016 -0.00272 -0.00256 2.03526 R14 2.03023 -0.00073 0.00014 -0.00137 -0.00123 2.02900 R15 2.03316 -0.00069 0.00013 -0.00250 -0.00237 2.03079 A1 2.11315 0.00012 -0.00008 -0.00063 -0.00074 2.11241 A2 2.14398 -0.00044 0.00014 -0.00028 -0.00017 2.14381 A3 2.02560 0.00034 -0.00008 0.00131 0.00120 2.02680 A4 2.07209 0.00047 0.00000 0.00210 0.00209 2.07418 A5 2.21174 0.00073 -0.00029 0.00659 0.00629 2.21803 A6 1.99912 -0.00119 0.00029 -0.00849 -0.00822 1.99090 A7 1.90014 0.00023 0.00019 -0.00094 -0.00075 1.89938 A8 1.88041 0.00060 -0.00041 0.00081 0.00040 1.88082 A9 2.03320 -0.00182 0.00040 -0.00426 -0.00387 2.02933 A10 1.85170 -0.00035 -0.00014 -0.00063 -0.00078 1.85092 A11 1.89913 0.00070 0.00006 0.00172 0.00177 1.90090 A12 1.89095 0.00075 -0.00014 0.00359 0.00345 1.89440 A13 1.87741 -0.00074 0.00039 -0.00316 -0.00278 1.87463 A14 1.92974 -0.00033 -0.00008 -0.00437 -0.00444 1.92530 A15 1.97171 0.00132 0.00026 0.00697 0.00723 1.97894 A16 1.86245 0.00058 -0.00035 0.00402 0.00367 1.86612 A17 1.88447 0.00021 -0.00056 0.00214 0.00158 1.88605 A18 1.93328 -0.00106 0.00029 -0.00547 -0.00517 1.92811 A19 2.17753 0.00118 -0.00095 0.00525 0.00426 2.18179 A20 2.01446 -0.00064 0.00050 -0.00223 -0.00177 2.01270 A21 2.09047 -0.00053 0.00043 -0.00244 -0.00205 2.08843 A22 2.12640 0.00008 0.00016 0.00001 0.00017 2.12657 A23 2.13085 -0.00047 -0.00001 -0.00159 -0.00160 2.12925 A24 2.02593 0.00039 -0.00015 0.00157 0.00142 2.02734 D1 0.00089 -0.00017 0.00011 -0.00794 -0.00785 -0.00697 D2 3.11748 -0.00011 0.00030 0.00213 0.00245 3.11993 D3 3.10879 0.00050 -0.00126 0.00704 0.00576 3.11456 D4 -0.05780 0.00056 -0.00107 0.01712 0.01606 -0.04173 D5 2.28088 -0.00039 -0.01153 -0.08450 -0.09602 2.18486 D6 -2.00144 -0.00036 -0.01181 -0.08530 -0.09710 -2.09854 D7 0.12637 -0.00016 -0.01205 -0.08288 -0.09493 0.03144 D8 -0.88481 -0.00031 -0.01135 -0.07467 -0.08602 -0.97084 D9 1.11605 -0.00029 -0.01163 -0.07546 -0.08711 1.02895 D10 -3.03932 -0.00009 -0.01187 -0.07305 -0.08493 -3.12425 D11 -3.00205 -0.00011 -0.00066 -0.01198 -0.01264 -3.01469 D12 -0.97462 -0.00001 -0.00090 -0.01133 -0.01222 -0.98685 D13 1.20315 -0.00067 -0.00038 -0.01671 -0.01709 1.18607 D14 1.12610 0.00036 -0.00124 -0.00899 -0.01023 1.11587 D15 -3.12966 0.00045 -0.00148 -0.00834 -0.00982 -3.13947 D16 -0.95188 -0.00020 -0.00097 -0.01372 -0.01468 -0.96656 D17 -0.87978 0.00001 -0.00104 -0.01105 -0.01209 -0.89187 D18 1.14764 0.00010 -0.00127 -0.01040 -0.01167 1.13597 D19 -2.95777 -0.00056 -0.00076 -0.01578 -0.01654 -2.97430 D20 -2.46016 0.00035 -0.00860 0.01479 0.00620 -2.45397 D21 0.72245 0.00005 -0.00789 -0.00170 -0.00959 0.71286 D22 1.74913 0.00033 -0.00888 0.01310 0.00422 1.75334 D23 -1.35145 0.00003 -0.00817 -0.00340 -0.01157 -1.36302 D24 -0.28431 0.00009 -0.00829 0.01002 0.00174 -0.28258 D25 2.89830 -0.00021 -0.00757 -0.00647 -0.01405 2.88425 D26 -3.09565 -0.00049 0.00142 -0.01786 -0.01644 -3.11209 D27 0.04837 -0.00053 0.00170 -0.01434 -0.01264 0.03573 D28 0.00326 -0.00018 0.00068 -0.00068 0.00000 0.00326 D29 -3.13591 -0.00022 0.00096 0.00284 0.00380 -3.13212 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.267405 0.001800 NO RMS Displacement 0.054981 0.001200 NO Predicted change in Energy=-1.410053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.595728 -1.152910 -1.543293 2 6 0 3.603168 -0.700343 -0.306982 3 1 0 4.511265 -1.294688 -2.086483 4 1 0 2.695322 -1.416889 -2.059571 5 1 0 4.548265 -0.478155 0.159262 6 6 0 2.402979 -0.426059 0.570685 7 1 0 2.515233 -0.977733 1.501203 8 1 0 2.423518 0.628336 0.841489 9 6 0 1.026383 -0.748434 -0.037451 10 1 0 0.271315 -0.379930 0.652985 11 1 0 0.891283 -0.210686 -0.969277 12 6 0 0.791945 -2.230617 -0.242404 13 6 0 0.186287 -2.762376 -1.282610 14 1 0 1.140462 -2.866506 0.553928 15 1 0 0.023542 -3.820581 -1.363524 16 1 0 -0.168710 -2.164433 -2.101944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316563 0.000000 3 H 1.073949 2.084349 0.000000 4 H 1.070961 2.099807 1.820249 0.000000 5 H 2.064295 1.077014 2.389868 3.039381 0.000000 6 C 2.533745 1.511947 3.501418 2.825855 2.185002 7 H 3.235291 2.128399 4.117778 3.592270 2.486685 8 H 3.199077 2.115643 4.077956 3.559911 2.490844 9 C 3.005443 2.591289 4.079378 2.705763 3.537710 10 H 4.058676 3.482161 5.130170 3.782730 4.306473 11 H 2.920839 2.834205 3.940492 2.428625 3.836490 12 C 3.273372 3.201389 4.255577 2.754468 4.164421 13 C 3.779236 4.108395 4.637430 2.951146 5.130645 14 H 3.655554 3.390921 4.561216 3.368880 4.180084 15 H 4.461983 4.864760 5.200237 3.660686 5.827847 16 H 3.937798 4.426343 4.760132 2.960286 5.496038 6 7 8 9 10 6 C 0.000000 7 H 1.087570 0.000000 8 H 1.088809 1.738704 0.000000 9 C 1.539082 2.153302 2.149422 0.000000 10 H 2.133751 2.472248 2.384138 1.087486 0.000000 11 H 2.168662 3.054316 2.516063 1.084308 1.744917 12 C 2.552054 2.753109 3.465612 1.514541 2.120806 13 C 3.715751 4.044571 4.584095 2.512398 3.070799 14 H 2.747728 2.520870 3.734011 2.202037 2.635960 15 H 4.574458 4.743097 5.514964 3.493171 3.995720 16 H 4.096154 4.646985 4.814872 2.774064 3.311752 11 12 13 14 15 11 H 0.000000 12 C 2.149032 0.000000 13 C 2.665769 1.315909 0.000000 14 H 3.071746 1.077015 2.072236 0.000000 15 H 3.733597 2.091730 1.073699 2.415448 0.000000 16 H 2.494724 2.094069 1.074647 3.043105 1.823472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416359 1.389099 0.169072 2 6 0 1.780433 0.180013 -0.203619 3 1 0 2.081283 2.225494 0.060974 4 1 0 0.449419 1.604811 0.575832 5 1 0 2.760309 0.040214 -0.628187 6 6 0 0.970144 -1.091474 -0.090765 7 1 0 0.904558 -1.554182 -1.072808 8 1 0 1.528944 -1.787204 0.533099 9 6 0 -0.448554 -0.946087 0.487967 10 1 0 -0.847946 -1.948130 0.625882 11 1 0 -0.409683 -0.484173 1.468196 12 6 0 -1.392766 -0.184969 -0.419227 13 6 0 -2.292308 0.685372 -0.013091 14 1 0 -1.309157 -0.414881 -1.468089 15 1 0 -2.955083 1.177302 -0.699796 16 1 0 -2.402491 0.949022 1.022871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6948125 2.4154806 1.8770356 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1476248369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007929 0.002291 -0.007668 Ang= -1.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723350. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689098529 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373899 0.000138663 0.000110012 2 6 0.000400887 -0.000770349 -0.001106652 3 1 0.000025271 -0.000063643 0.000330034 4 1 0.000008796 0.000478408 0.000375194 5 1 0.000047828 0.000340281 -0.000076943 6 6 0.000998214 0.001394909 0.000606102 7 1 0.000242656 -0.000342017 0.000096827 8 1 -0.000181435 -0.000763489 0.000055567 9 6 -0.002073146 -0.001156073 -0.000654400 10 1 -0.000139650 0.000093266 0.000252813 11 1 0.000309668 -0.000494074 -0.000224946 12 6 0.000775887 0.001172447 0.000424864 13 6 -0.000007783 -0.000903217 -0.000551413 14 1 -0.000482797 0.000182260 0.000087896 15 1 0.000051645 0.000280375 0.000243735 16 1 -0.000349939 0.000412253 0.000031312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073146 RMS 0.000602107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954438 RMS 0.000420273 Search for a local minimum. Step number 35 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 DE= -9.49D-05 DEPred=-1.41D-04 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.2962D+00 6.9105D-01 Trust test= 6.73D-01 RLast= 2.30D-01 DXMaxT set to 7.71D-01 ITU= 1 1 -1 0 -1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00214 0.00537 0.01842 0.01990 Eigenvalues --- 0.03052 0.03219 0.03531 0.03786 0.04085 Eigenvalues --- 0.04869 0.05135 0.05481 0.09358 0.10510 Eigenvalues --- 0.12622 0.13579 0.14264 0.15174 0.15359 Eigenvalues --- 0.15619 0.15992 0.16417 0.19444 0.20557 Eigenvalues --- 0.21833 0.27150 0.30557 0.31885 0.33704 Eigenvalues --- 0.33849 0.34149 0.35049 0.36045 0.36821 Eigenvalues --- 0.37259 0.37515 0.37571 0.37680 0.41944 Eigenvalues --- 0.62975 0.68286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 RFO step: Lambda=-2.68626957D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77447 0.22553 Iteration 1 RMS(Cart)= 0.04018060 RMS(Int)= 0.00077756 Iteration 2 RMS(Cart)= 0.00106162 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48794 -0.00096 -0.00043 -0.00069 -0.00112 2.48682 R2 2.02947 -0.00014 0.00012 -0.00087 -0.00075 2.02872 R3 2.02382 -0.00031 -0.00004 0.00015 0.00011 2.02393 R4 2.03526 0.00008 0.00008 0.00024 0.00032 2.03559 R5 2.85717 0.00087 0.00065 0.00174 0.00239 2.85956 R6 2.05521 0.00028 -0.00068 0.00184 0.00116 2.05637 R7 2.05755 -0.00073 -0.00006 -0.00194 -0.00200 2.05555 R8 2.90844 0.00195 0.00047 0.00629 0.00677 2.91521 R9 2.05505 0.00029 -0.00006 0.00046 0.00039 2.05544 R10 2.04905 -0.00009 -0.00027 0.00001 -0.00026 2.04878 R11 2.86207 -0.00115 -0.00046 -0.00395 -0.00441 2.85766 R12 2.48671 0.00044 -0.00011 0.00070 0.00059 2.48730 R13 2.03526 -0.00020 0.00058 -0.00166 -0.00108 2.03418 R14 2.02900 -0.00030 0.00028 -0.00128 -0.00100 2.02800 R15 2.03079 0.00032 0.00053 -0.00086 -0.00032 2.03047 A1 2.11241 -0.00006 0.00017 0.00008 0.00024 2.11266 A2 2.14381 -0.00039 0.00004 -0.00338 -0.00334 2.14047 A3 2.02680 0.00045 -0.00027 0.00345 0.00318 2.02998 A4 2.07418 -0.00022 -0.00047 0.00133 0.00086 2.07504 A5 2.21803 0.00046 -0.00142 0.00315 0.00173 2.21976 A6 1.99090 -0.00024 0.00185 -0.00442 -0.00256 1.98834 A7 1.89938 -0.00038 0.00017 -0.00326 -0.00309 1.89629 A8 1.88082 -0.00030 -0.00009 0.00220 0.00210 1.88292 A9 2.02933 0.00106 0.00087 -0.00197 -0.00110 2.02823 A10 1.85092 0.00013 0.00017 0.00069 0.00086 1.85179 A11 1.90090 -0.00026 -0.00040 -0.00056 -0.00096 1.89994 A12 1.89440 -0.00031 -0.00078 0.00319 0.00241 1.89682 A13 1.87463 -0.00014 0.00063 0.00096 0.00159 1.87622 A14 1.92530 -0.00012 0.00100 -0.00549 -0.00451 1.92079 A15 1.97894 0.00046 -0.00163 -0.00084 -0.00249 1.97645 A16 1.86612 0.00024 -0.00083 0.00615 0.00533 1.87145 A17 1.88605 -0.00024 -0.00036 0.00417 0.00381 1.88986 A18 1.92811 -0.00021 0.00117 -0.00407 -0.00293 1.92518 A19 2.18179 0.00003 -0.00096 0.00140 0.00044 2.18223 A20 2.01270 -0.00005 0.00040 -0.00069 -0.00028 2.01241 A21 2.08843 0.00001 0.00046 -0.00063 -0.00016 2.08827 A22 2.12657 -0.00011 -0.00004 -0.00005 -0.00010 2.12648 A23 2.12925 -0.00018 0.00036 -0.00301 -0.00265 2.12660 A24 2.02734 0.00030 -0.00032 0.00309 0.00277 2.03011 D1 -0.00697 0.00024 0.00177 0.00194 0.00371 -0.00325 D2 3.11993 0.00007 -0.00055 0.00705 0.00649 3.12642 D3 3.11456 0.00035 -0.00130 0.01080 0.00950 3.12406 D4 -0.04173 0.00018 -0.00362 0.01590 0.01228 -0.02945 D5 2.18486 0.00025 0.02166 -0.01694 0.00472 2.18958 D6 -2.09854 0.00006 0.02190 -0.01664 0.00525 -2.09329 D7 0.03144 0.00014 0.02141 -0.01209 0.00931 0.04076 D8 -0.97084 0.00010 0.01940 -0.01200 0.00741 -0.96343 D9 1.02895 -0.00010 0.01965 -0.01171 0.00794 1.03689 D10 -3.12425 -0.00002 0.01915 -0.00716 0.01200 -3.11225 D11 -3.01469 0.00010 0.00285 0.04082 0.04367 -2.97102 D12 -0.98685 0.00025 0.00276 0.04577 0.04852 -0.93833 D13 1.18607 0.00023 0.00385 0.03549 0.03935 1.22542 D14 1.11587 0.00005 0.00231 0.04707 0.04938 1.16525 D15 -3.13947 0.00020 0.00221 0.05202 0.05423 -3.08525 D16 -0.96656 0.00017 0.00331 0.04174 0.04506 -0.92150 D17 -0.89187 0.00020 0.00273 0.04484 0.04757 -0.84430 D18 1.13597 0.00035 0.00263 0.04980 0.05242 1.18839 D19 -2.97430 0.00032 0.00373 0.03952 0.04325 -2.93105 D20 -2.45397 -0.00016 -0.00140 0.04933 0.04792 -2.40605 D21 0.71286 0.00010 0.00216 0.04583 0.04799 0.76085 D22 1.75334 -0.00010 -0.00095 0.04583 0.04489 1.79823 D23 -1.36302 0.00015 0.00261 0.04234 0.04495 -1.31807 D24 -0.28258 -0.00014 -0.00039 0.03826 0.03787 -0.24470 D25 2.88425 0.00012 0.00317 0.03477 0.03794 2.92219 D26 -3.11209 0.00021 0.00371 -0.00758 -0.00387 -3.11596 D27 0.03573 -0.00018 0.00285 -0.01245 -0.00960 0.02613 D28 0.00326 -0.00005 0.00000 -0.00394 -0.00394 -0.00068 D29 -3.13212 -0.00045 -0.00086 -0.00882 -0.00967 3.14140 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.154572 0.001800 NO RMS Displacement 0.040307 0.001200 NO Predicted change in Energy=-6.547620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.591876 -1.124894 -1.562329 2 6 0 3.603430 -0.703267 -0.315785 3 1 0 4.505853 -1.266423 -2.107428 4 1 0 2.686499 -1.357322 -2.085155 5 1 0 4.550296 -0.502658 0.157005 6 6 0 2.406415 -0.439947 0.571700 7 1 0 2.520930 -1.013168 1.489551 8 1 0 2.431889 0.607234 0.864895 9 6 0 1.024039 -0.748374 -0.039621 10 1 0 0.271070 -0.350200 0.636820 11 1 0 0.911935 -0.230527 -0.985502 12 6 0 0.766934 -2.227889 -0.217666 13 6 0 0.204107 -2.775213 -1.274121 14 1 0 1.058666 -2.848658 0.611952 15 1 0 0.024992 -3.831472 -1.336795 16 1 0 -0.100945 -2.189226 -2.121508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315970 0.000000 3 H 1.073553 2.083626 0.000000 4 H 1.071017 2.097432 1.821759 0.000000 5 H 2.064426 1.077186 2.390182 3.038333 0.000000 6 C 2.535459 1.513212 3.502632 2.824695 2.184520 7 H 3.236260 2.127693 4.116104 3.595048 2.480851 8 H 3.199572 2.117528 4.080027 3.553464 2.494116 9 C 3.009020 2.594525 4.082552 2.705328 3.540272 10 H 4.057606 3.483782 5.128718 3.775942 4.308740 11 H 2.883524 2.813565 3.904875 2.372337 3.823225 12 C 3.317380 3.221770 4.298270 2.816048 4.175000 13 C 3.779365 4.094724 4.634206 2.971609 5.109010 14 H 3.757129 3.455318 4.667075 3.485442 4.231096 15 H 4.483201 4.861414 5.220294 3.710132 5.812987 16 H 3.883608 4.380765 4.698334 2.909163 5.447033 6 7 8 9 10 6 C 0.000000 7 H 1.088184 0.000000 8 H 1.087750 1.738915 0.000000 9 C 1.542662 2.156193 2.153571 0.000000 10 H 2.138222 2.495706 2.374414 1.087693 0.000000 11 H 2.168457 3.054060 2.536943 1.084170 1.748416 12 C 2.551026 2.732515 3.461494 1.512206 2.121731 13 C 3.702794 4.013771 4.580323 2.510848 3.088182 14 H 2.760423 2.505478 3.727320 2.199304 2.619774 15 H 4.562452 4.707523 5.508421 3.490881 4.009359 16 H 4.074334 4.614877 4.811865 2.770541 3.335983 11 12 13 14 15 11 H 0.000000 12 C 2.144773 0.000000 13 C 2.657018 1.316220 0.000000 14 H 3.070505 1.076442 2.071941 0.000000 15 H 3.725168 2.091508 1.073170 2.414957 0.000000 16 H 2.480511 2.092683 1.074478 3.041604 1.824447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441030 1.379832 0.164137 2 6 0 1.779100 0.167264 -0.219481 3 1 0 2.112057 2.208091 0.036762 4 1 0 0.490242 1.602502 0.604020 5 1 0 2.745509 0.014442 -0.670069 6 6 0 0.955306 -1.095545 -0.091076 7 1 0 0.866807 -1.554701 -1.073670 8 1 0 1.515332 -1.798885 0.521202 9 6 0 -0.455362 -0.930480 0.511065 10 1 0 -0.848872 -1.926700 0.700199 11 1 0 -0.394450 -0.422513 1.466933 12 6 0 -1.415272 -0.207711 -0.407056 13 6 0 -2.274357 0.714401 -0.027430 14 1 0 -1.381709 -0.511623 -1.439160 15 1 0 -2.949441 1.178840 -0.720432 16 1 0 -2.338146 1.043984 0.993260 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6709135 2.4109585 1.8755705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0156641619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.007835 -0.002596 0.004717 Ang= 1.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723390. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689144881 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282482 0.000519471 0.000112766 2 6 0.000271226 -0.000528825 0.000287175 3 1 0.000027794 -0.000004548 -0.000031704 4 1 0.000276952 -0.000233944 0.000109576 5 1 0.000060690 0.000080195 -0.000182075 6 6 0.000151563 -0.000111249 0.000159094 7 1 0.000091460 0.000117298 -0.000149366 8 1 -0.000165832 -0.000134205 -0.000038370 9 6 -0.000131290 0.000069852 -0.000443287 10 1 0.000030504 -0.000014841 -0.000079036 11 1 -0.000432048 0.000115431 0.000224866 12 6 0.000390666 0.000282987 -0.000271833 13 6 0.000020669 -0.000123261 0.000365480 14 1 -0.000050831 -0.000156628 0.000258635 15 1 -0.000101106 -0.000012557 0.000069571 16 1 -0.000157937 0.000134823 -0.000391492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528825 RMS 0.000222514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762582 RMS 0.000192734 Search for a local minimum. Step number 36 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 DE= -4.64D-05 DEPred=-6.55D-05 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.2962D+00 5.4292D-01 Trust test= 7.08D-01 RLast= 1.81D-01 DXMaxT set to 7.71D-01 ITU= 1 1 1 -1 0 -1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00124 0.00231 0.00585 0.01848 0.02005 Eigenvalues --- 0.03164 0.03281 0.03590 0.03842 0.04118 Eigenvalues --- 0.04963 0.05203 0.05685 0.09351 0.10491 Eigenvalues --- 0.12610 0.13357 0.14361 0.15171 0.15314 Eigenvalues --- 0.15707 0.15977 0.16411 0.19302 0.20569 Eigenvalues --- 0.22802 0.27268 0.29671 0.31857 0.33655 Eigenvalues --- 0.33823 0.34149 0.35432 0.36103 0.36494 Eigenvalues --- 0.37022 0.37373 0.37594 0.37883 0.41564 Eigenvalues --- 0.63022 0.68101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 RFO step: Lambda=-6.61564752D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78335 0.21378 0.00287 Iteration 1 RMS(Cart)= 0.02331628 RMS(Int)= 0.00027118 Iteration 2 RMS(Cart)= 0.00036752 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48682 -0.00027 0.00024 -0.00090 -0.00067 2.48616 R2 2.02872 0.00004 0.00016 -0.00015 0.00001 2.02873 R3 2.02393 -0.00024 -0.00002 -0.00063 -0.00065 2.02328 R4 2.03559 -0.00001 -0.00007 0.00026 0.00019 2.03577 R5 2.85956 0.00014 -0.00051 0.00031 -0.00020 2.85936 R6 2.05637 -0.00018 -0.00026 0.00033 0.00007 2.05644 R7 2.05555 -0.00014 0.00043 -0.00102 -0.00059 2.05496 R8 2.91521 0.00043 -0.00146 0.00244 0.00098 2.91619 R9 2.05544 -0.00008 -0.00009 0.00017 0.00008 2.05552 R10 2.04878 -0.00010 0.00005 -0.00017 -0.00011 2.04867 R11 2.85766 -0.00014 0.00095 -0.00174 -0.00079 2.85686 R12 2.48730 0.00007 -0.00013 0.00040 0.00027 2.48757 R13 2.03418 0.00028 0.00024 0.00027 0.00051 2.03469 R14 2.02800 0.00003 0.00022 -0.00032 -0.00010 2.02790 R15 2.03047 0.00043 0.00008 0.00111 0.00118 2.03165 A1 2.11266 -0.00006 -0.00005 -0.00016 -0.00021 2.11244 A2 2.14047 0.00015 0.00072 -0.00132 -0.00060 2.13987 A3 2.02998 -0.00009 -0.00069 0.00142 0.00073 2.03071 A4 2.07504 -0.00020 -0.00019 0.00041 0.00021 2.07525 A5 2.21976 0.00008 -0.00039 0.00030 -0.00010 2.21966 A6 1.98834 0.00012 0.00058 -0.00074 -0.00016 1.98817 A7 1.89629 -0.00036 0.00067 -0.00189 -0.00122 1.89507 A8 1.88292 -0.00008 -0.00046 0.00001 -0.00045 1.88248 A9 2.02823 0.00076 0.00025 0.00283 0.00308 2.03131 A10 1.85179 0.00009 -0.00019 -0.00024 -0.00043 1.85136 A11 1.89994 -0.00004 0.00020 0.00054 0.00074 1.90068 A12 1.89682 -0.00043 -0.00053 -0.00149 -0.00202 1.89479 A13 1.87622 -0.00010 -0.00034 -0.00084 -0.00118 1.87504 A14 1.92079 0.00033 0.00099 0.00060 0.00159 1.92238 A15 1.97645 -0.00007 0.00052 0.00049 0.00101 1.97746 A16 1.87145 -0.00017 -0.00117 0.00017 -0.00099 1.87046 A17 1.88986 -0.00003 -0.00083 -0.00098 -0.00181 1.88805 A18 1.92518 0.00002 0.00065 0.00049 0.00114 1.92632 A19 2.18223 0.00017 -0.00011 -0.00023 -0.00035 2.18189 A20 2.01241 -0.00007 0.00007 0.00023 0.00028 2.01270 A21 2.08827 -0.00011 0.00004 -0.00018 -0.00015 2.08812 A22 2.12648 -0.00011 0.00002 -0.00054 -0.00052 2.12596 A23 2.12660 0.00018 0.00058 -0.00021 0.00037 2.12697 A24 2.03011 -0.00006 -0.00060 0.00075 0.00015 2.03026 D1 -0.00325 0.00006 -0.00078 0.00440 0.00362 0.00037 D2 3.12642 -0.00007 -0.00141 0.00031 -0.00110 3.12532 D3 3.12406 -0.00017 -0.00207 -0.00019 -0.00227 3.12179 D4 -0.02945 -0.00029 -0.00271 -0.00429 -0.00699 -0.03645 D5 2.18958 0.00011 -0.00075 -0.02872 -0.02947 2.16011 D6 -2.09329 0.00000 -0.00086 -0.02996 -0.03082 -2.12411 D7 0.04076 -0.00010 -0.00174 -0.02996 -0.03170 0.00905 D8 -0.96343 -0.00001 -0.00136 -0.03263 -0.03399 -0.99742 D9 1.03689 -0.00013 -0.00147 -0.03388 -0.03535 1.00154 D10 -3.11225 -0.00023 -0.00236 -0.03387 -0.03622 3.13471 D11 -2.97102 -0.00005 -0.00942 0.00697 -0.00245 -2.97347 D12 -0.93833 -0.00013 -0.01048 0.00702 -0.00345 -0.94178 D13 1.22542 0.00009 -0.00848 0.00847 -0.00001 1.22541 D14 1.16525 -0.00010 -0.01067 0.00700 -0.00367 1.16158 D15 -3.08525 -0.00018 -0.01172 0.00705 -0.00467 -3.08992 D16 -0.92150 0.00004 -0.00972 0.00850 -0.00123 -0.92273 D17 -0.84430 0.00004 -0.01027 0.00780 -0.00247 -0.84677 D18 1.18839 -0.00004 -0.01132 0.00785 -0.00348 1.18491 D19 -2.93105 0.00018 -0.00932 0.00930 -0.00003 -2.93108 D20 -2.40605 -0.00032 -0.01040 -0.01589 -0.02629 -2.43233 D21 0.76085 -0.00014 -0.01037 -0.00739 -0.01776 0.74309 D22 1.79823 -0.00013 -0.00974 -0.01447 -0.02420 1.77402 D23 -1.31807 0.00005 -0.00971 -0.00597 -0.01567 -1.33374 D24 -0.24470 0.00007 -0.00821 -0.01437 -0.02258 -0.26729 D25 2.92219 0.00025 -0.00818 -0.00587 -0.01405 2.90814 D26 -3.11596 0.00019 0.00089 0.00616 0.00705 -3.10891 D27 0.02613 0.00009 0.00212 0.00262 0.00473 0.03086 D28 -0.00068 0.00001 0.00085 -0.00268 -0.00182 -0.00250 D29 3.14140 -0.00009 0.00208 -0.00622 -0.00413 3.13727 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.093696 0.001800 NO RMS Displacement 0.023329 0.001200 NO Predicted change in Energy=-1.684442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.603364 -1.137338 -1.552658 2 6 0 3.608014 -0.691676 -0.314833 3 1 0 4.519131 -1.266627 -2.097806 4 1 0 2.702945 -1.406904 -2.065415 5 1 0 4.550707 -0.455303 0.149926 6 6 0 2.407300 -0.439792 0.570792 7 1 0 2.524550 -1.016479 1.486164 8 1 0 2.426416 0.605762 0.869083 9 6 0 1.025662 -0.750577 -0.042314 10 1 0 0.271997 -0.361154 0.638500 11 1 0 0.908340 -0.225799 -0.983664 12 6 0 0.773358 -2.229395 -0.229238 13 6 0 0.186657 -2.768997 -1.276820 14 1 0 1.082872 -2.856421 0.589508 15 1 0 0.006943 -3.824885 -1.343033 16 1 0 -0.140268 -2.176420 -2.112178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315617 0.000000 3 H 1.073560 2.083193 0.000000 4 H 1.070672 2.096482 1.821883 0.000000 5 H 2.064322 1.077286 2.389883 3.037680 0.000000 6 C 2.534991 1.513107 3.502128 2.823526 2.184391 7 H 3.226901 2.126730 4.109230 3.577425 2.491137 8 H 3.207559 2.116879 4.085061 3.569113 2.481060 9 C 3.012519 2.597360 4.086035 2.708686 3.542611 10 H 4.062221 3.485269 5.132777 3.783419 4.307544 11 H 2.901347 2.820038 3.919496 2.405369 3.821588 12 C 3.309526 3.226016 4.295263 2.787713 4.190410 13 C 3.796350 4.116595 4.658483 2.967976 5.141373 14 H 3.727868 3.446780 4.642949 3.431378 4.240811 15 H 4.494563 4.882817 5.241585 3.692817 5.850539 16 H 3.925243 4.414128 4.747413 2.945879 5.484944 6 7 8 9 10 6 C 0.000000 7 H 1.088220 0.000000 8 H 1.087440 1.738415 0.000000 9 C 1.543182 2.157224 2.152304 0.000000 10 H 2.137823 2.494389 2.372682 1.087736 0.000000 11 H 2.170024 3.055709 2.535492 1.084110 1.747761 12 C 2.551959 2.735040 3.460784 1.511787 2.120061 13 C 3.710811 4.021336 4.583712 2.510369 3.077896 14 H 2.755822 2.503560 3.724243 2.199330 2.624171 15 H 4.569824 4.714854 5.511619 3.490133 3.999270 16 H 4.087090 4.625450 4.818332 2.770696 3.321353 11 12 13 14 15 11 H 0.000000 12 C 2.145174 0.000000 13 C 2.659816 1.316364 0.000000 14 H 3.070098 1.076711 2.072204 0.000000 15 H 3.727611 2.091296 1.073118 2.414594 0.000000 16 H 2.485568 2.093557 1.075104 3.042628 1.825018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442614 1.381702 0.159175 2 6 0 1.788629 0.165912 -0.205481 3 1 0 2.120384 2.206824 0.048116 4 1 0 0.477223 1.610538 0.561660 5 1 0 2.769805 0.006238 -0.620622 6 6 0 0.957259 -1.093440 -0.094362 7 1 0 0.873573 -1.541957 -1.082315 8 1 0 1.510208 -1.805485 0.513722 9 6 0 -0.456584 -0.931406 0.502464 10 1 0 -0.853745 -1.929225 0.675062 11 1 0 -0.400728 -0.438071 1.466205 12 6 0 -1.410481 -0.195595 -0.410861 13 6 0 -2.288439 0.703770 -0.019516 14 1 0 -1.361274 -0.474985 -1.449527 15 1 0 -2.962289 1.174129 -0.709639 16 1 0 -2.371143 1.006333 1.008815 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7069906 2.3969323 1.8675505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9249768987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002531 0.000989 -0.000619 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689157829 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076173 -0.000139101 -0.000102107 2 6 0.000070124 0.000303385 0.000294829 3 1 0.000027600 0.000012833 -0.000072988 4 1 -0.000004979 -0.000012260 -0.000124124 5 1 -0.000013605 -0.000116080 -0.000092557 6 6 0.000036681 -0.000059864 0.000241636 7 1 -0.000125604 0.000088391 -0.000043538 8 1 -0.000053544 0.000033986 0.000000937 9 6 0.000362643 0.000022436 -0.000140081 10 1 0.000067887 0.000014418 0.000004076 11 1 -0.000106529 0.000041293 0.000075954 12 6 -0.000291049 -0.000042717 -0.000046756 13 6 -0.000005976 0.000088782 0.000065641 14 1 0.000078995 -0.000073357 0.000005169 15 1 -0.000026259 -0.000067078 -0.000025386 16 1 0.000059788 -0.000095067 -0.000040704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362643 RMS 0.000117645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328643 RMS 0.000084794 Search for a local minimum. Step number 37 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 DE= -1.29D-05 DEPred=-1.68D-05 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 1.2962D+00 2.9012D-01 Trust test= 7.69D-01 RLast= 9.67D-02 DXMaxT set to 7.71D-01 ITU= 1 1 1 1 -1 0 -1 1 1 1 1 1 1 1 1 1 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00226 0.00613 0.01849 0.02067 Eigenvalues --- 0.03171 0.03314 0.03554 0.03950 0.04115 Eigenvalues --- 0.04928 0.05199 0.05565 0.09393 0.10459 Eigenvalues --- 0.12624 0.13479 0.14274 0.14980 0.15486 Eigenvalues --- 0.15767 0.15972 0.16415 0.19024 0.20662 Eigenvalues --- 0.22500 0.27346 0.30346 0.31844 0.33738 Eigenvalues --- 0.33827 0.34162 0.35270 0.35922 0.36142 Eigenvalues --- 0.37077 0.37347 0.37600 0.37657 0.41121 Eigenvalues --- 0.63106 0.68814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 RFO step: Lambda=-1.15489639D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75468 0.17550 0.03631 0.03350 Iteration 1 RMS(Cart)= 0.00648270 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48616 0.00033 0.00018 0.00022 0.00039 2.48655 R2 2.02873 0.00006 0.00007 0.00005 0.00012 2.02885 R3 2.02328 0.00007 0.00015 -0.00002 0.00012 2.02340 R4 2.03577 -0.00008 -0.00006 -0.00018 -0.00023 2.03554 R5 2.85936 0.00005 -0.00002 0.00022 0.00020 2.85956 R6 2.05644 -0.00010 -0.00020 -0.00012 -0.00032 2.05612 R7 2.05496 0.00003 0.00027 -0.00019 0.00009 2.05505 R8 2.91619 -0.00006 -0.00064 0.00074 0.00010 2.91629 R9 2.05552 -0.00004 -0.00006 -0.00004 -0.00010 2.05542 R10 2.04867 -0.00003 0.00001 -0.00013 -0.00013 2.04854 R11 2.85686 0.00022 0.00043 -0.00003 0.00040 2.85726 R12 2.48757 0.00002 -0.00012 0.00013 0.00000 2.48757 R13 2.03469 0.00007 0.00004 0.00020 0.00024 2.03493 R14 2.02790 0.00007 0.00014 0.00004 0.00017 2.02807 R15 2.03165 -0.00004 -0.00019 0.00014 -0.00005 2.03161 A1 2.11244 -0.00001 0.00006 -0.00016 -0.00010 2.11234 A2 2.13987 0.00011 0.00039 0.00043 0.00082 2.14069 A3 2.03071 -0.00009 -0.00044 -0.00026 -0.00070 2.03001 A4 2.07525 -0.00007 -0.00018 -0.00046 -0.00064 2.07460 A5 2.21966 -0.00008 -0.00031 0.00006 -0.00025 2.21941 A6 1.98817 0.00014 0.00049 0.00040 0.00090 1.98907 A7 1.89507 0.00017 0.00054 0.00038 0.00092 1.89599 A8 1.88248 0.00007 -0.00005 0.00058 0.00052 1.88300 A9 2.03131 -0.00019 -0.00055 -0.00031 -0.00086 2.03044 A10 1.85136 -0.00002 0.00007 -0.00006 0.00001 1.85137 A11 1.90068 -0.00004 -0.00018 -0.00019 -0.00036 1.90032 A12 1.89479 0.00003 0.00021 -0.00037 -0.00016 1.89464 A13 1.87504 -0.00011 0.00027 -0.00121 -0.00094 1.87410 A14 1.92238 0.00001 0.00007 0.00114 0.00122 1.92360 A15 1.97746 0.00016 -0.00032 0.00088 0.00057 1.97803 A16 1.87046 -0.00001 -0.00025 -0.00063 -0.00088 1.86958 A17 1.88805 -0.00004 0.00013 -0.00078 -0.00066 1.88739 A18 1.92632 -0.00002 0.00010 0.00042 0.00052 1.92684 A19 2.18189 0.00017 -0.00009 0.00127 0.00118 2.18306 A20 2.01270 -0.00005 0.00001 -0.00055 -0.00054 2.01216 A21 2.08812 -0.00011 0.00012 -0.00071 -0.00059 2.08752 A22 2.12596 -0.00002 0.00013 -0.00038 -0.00025 2.12570 A23 2.12697 0.00009 0.00015 0.00056 0.00071 2.12768 A24 2.03026 -0.00007 -0.00028 -0.00018 -0.00045 2.02980 D1 0.00037 -0.00004 -0.00088 -0.00053 -0.00142 -0.00105 D2 3.12532 -0.00002 -0.00026 -0.00073 -0.00099 3.12432 D3 3.12179 0.00001 -0.00030 0.00018 -0.00012 3.12166 D4 -0.03645 0.00004 0.00032 -0.00002 0.00030 -0.03615 D5 2.16011 -0.00004 0.01012 -0.00044 0.00968 2.16979 D6 -2.12411 0.00006 0.01045 -0.00002 0.01043 -2.11369 D7 0.00905 0.00002 0.01031 -0.00027 0.01004 0.01909 D8 -0.99742 -0.00001 0.01070 -0.00064 0.01007 -0.98735 D9 1.00154 0.00008 0.01104 -0.00022 0.01082 1.01236 D10 3.13471 0.00004 0.01089 -0.00047 0.01043 -3.13805 D11 -2.97347 0.00005 -0.00202 0.00084 -0.00118 -2.97465 D12 -0.94178 -0.00002 -0.00213 0.00001 -0.00212 -0.94390 D13 1.22541 0.00007 -0.00217 0.00209 -0.00008 1.22533 D14 1.16158 -0.00001 -0.00220 0.00072 -0.00149 1.16009 D15 -3.08992 -0.00008 -0.00231 -0.00011 -0.00242 -3.09234 D16 -0.92273 0.00002 -0.00235 0.00197 -0.00038 -0.92311 D17 -0.84677 0.00002 -0.00231 0.00109 -0.00122 -0.84800 D18 1.18491 -0.00004 -0.00242 0.00026 -0.00216 1.18276 D19 -2.93108 0.00005 -0.00246 0.00234 -0.00012 -2.93120 D20 -2.43233 -0.00003 0.00290 0.00328 0.00617 -2.42616 D21 0.74309 -0.00007 0.00133 0.00315 0.00448 0.74757 D22 1.77402 0.00004 0.00266 0.00478 0.00744 1.78146 D23 -1.33374 0.00000 0.00109 0.00465 0.00575 -1.32799 D24 -0.26729 0.00009 0.00284 0.00576 0.00859 -0.25869 D25 2.90814 0.00005 0.00127 0.00563 0.00690 2.91504 D26 -3.10891 -0.00002 -0.00091 0.00011 -0.00080 -3.10971 D27 0.03086 0.00005 -0.00007 0.00079 0.00073 0.03159 D28 -0.00250 0.00002 0.00072 0.00024 0.00096 -0.00154 D29 3.13727 0.00009 0.00156 0.00093 0.00249 3.13975 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.026361 0.001800 NO RMS Displacement 0.006483 0.001200 NO Predicted change in Energy=-2.315853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.601134 -1.133189 -1.555236 2 6 0 3.607694 -0.695006 -0.314531 3 1 0 4.516583 -1.265057 -2.100422 4 1 0 2.699713 -1.392954 -2.071415 5 1 0 4.551836 -0.469012 0.152162 6 6 0 2.407573 -0.439705 0.571102 7 1 0 2.523252 -1.014669 1.487559 8 1 0 2.427600 0.606448 0.867396 9 6 0 1.025813 -0.750058 -0.042079 10 1 0 0.273036 -0.359290 0.638861 11 1 0 0.907476 -0.225746 -0.983481 12 6 0 0.771145 -2.228958 -0.226847 13 6 0 0.190080 -2.771280 -1.276163 14 1 0 1.075585 -2.854373 0.595194 15 1 0 0.009562 -3.827285 -1.339758 16 1 0 -0.130097 -2.181869 -2.116329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315825 0.000000 3 H 1.073622 2.083373 0.000000 4 H 1.070737 2.097189 1.821597 0.000000 5 H 2.064019 1.077162 2.389364 3.037815 0.000000 6 C 2.535118 1.513214 3.502309 2.824346 2.185002 7 H 3.230244 2.127376 4.112136 3.583369 2.489212 8 H 3.205100 2.117394 4.083421 3.564865 2.486072 9 C 3.011429 2.596800 4.085030 2.708036 3.542535 10 H 4.060692 3.484481 5.131450 3.781907 4.307788 11 H 2.899336 2.821148 3.918338 2.399602 3.824947 12 C 3.312727 3.225943 4.297406 2.796553 4.187443 13 C 3.794274 4.112875 4.654755 2.971610 5.134731 14 H 3.737006 3.449933 4.651101 3.447367 4.239167 15 H 4.494882 4.879427 5.239929 3.701108 5.842608 16 H 3.916202 4.407757 4.736289 2.938066 5.477265 6 7 8 9 10 6 C 0.000000 7 H 1.088052 0.000000 8 H 1.087486 1.738324 0.000000 9 C 1.543234 2.156880 2.152268 0.000000 10 H 2.137125 2.492645 2.372134 1.087683 0.000000 11 H 2.170898 3.056005 2.535561 1.084041 1.747096 12 C 2.552655 2.735610 3.461320 1.511998 2.119722 13 C 3.710244 4.020887 4.583709 2.511325 3.080893 14 H 2.757787 2.505307 3.725495 2.199257 2.621341 15 H 4.569194 4.714145 5.511480 3.490853 4.001417 16 H 4.086220 4.625000 4.818625 2.772855 3.327971 11 12 13 14 15 11 H 0.000000 12 C 2.145680 0.000000 13 C 2.660840 1.316365 0.000000 14 H 3.070856 1.076837 2.071956 0.000000 15 H 3.728843 2.091226 1.073208 2.413918 0.000000 16 H 2.487232 2.093944 1.075080 3.042744 1.824818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443128 1.381117 0.160616 2 6 0 1.786725 0.166201 -0.209949 3 1 0 2.119538 2.206886 0.045556 4 1 0 0.481723 1.609070 0.573187 5 1 0 2.763883 0.009019 -0.635077 6 6 0 0.957211 -1.094005 -0.093313 7 1 0 0.872025 -1.546583 -1.079099 8 1 0 1.511374 -1.803394 0.516849 9 6 0 -0.455920 -0.930541 0.504943 10 1 0 -0.851815 -1.928301 0.680433 11 1 0 -0.400105 -0.435497 1.467732 12 6 0 -1.412307 -0.198702 -0.409319 13 6 0 -2.286193 0.706311 -0.021904 14 1 0 -1.367466 -0.485278 -1.446354 15 1 0 -2.961025 1.173209 -0.713557 16 1 0 -2.363985 1.018580 1.003881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6985288 2.3983776 1.8684421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9131481182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\GAUCHE_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000775 -0.000279 0.000149 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689160114 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041342 0.000017982 0.000026058 2 6 0.000011702 0.000069122 0.000076708 3 1 0.000011318 -0.000015747 -0.000015316 4 1 -0.000004334 -0.000010027 -0.000020046 5 1 0.000016289 -0.000006540 -0.000018791 6 6 0.000004508 -0.000120715 -0.000052626 7 1 -0.000038255 0.000008429 -0.000021042 8 1 -0.000011687 0.000017713 -0.000022664 9 6 0.000016858 -0.000020801 -0.000014487 10 1 -0.000021820 0.000029844 0.000026493 11 1 0.000010805 0.000015031 0.000006823 12 6 0.000029798 -0.000025719 -0.000012371 13 6 0.000052192 0.000067833 0.000023947 14 1 -0.000011198 -0.000001882 -0.000002121 15 1 -0.000020160 -0.000006797 -0.000002030 16 1 -0.000004672 -0.000017727 0.000021465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120715 RMS 0.000032268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073344 RMS 0.000023017 Search for a local minimum. Step number 38 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 DE= -2.29D-06 DEPred=-2.32D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.2962D+00 9.2071D-02 Trust test= 9.87D-01 RLast= 3.07D-02 DXMaxT set to 7.71D-01 ITU= 1 1 1 1 1 -1 0 -1 1 1 1 1 1 1 1 1 1 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00226 0.00615 0.01847 0.02059 Eigenvalues --- 0.03169 0.03315 0.03621 0.04026 0.04132 Eigenvalues --- 0.04802 0.05163 0.05471 0.09399 0.10270 Eigenvalues --- 0.12667 0.13547 0.14193 0.15094 0.15257 Eigenvalues --- 0.15623 0.15977 0.16392 0.19400 0.20391 Eigenvalues --- 0.23537 0.27545 0.30273 0.32181 0.33666 Eigenvalues --- 0.33829 0.34171 0.35477 0.36072 0.36382 Eigenvalues --- 0.37058 0.37375 0.37615 0.37892 0.41453 Eigenvalues --- 0.63775 0.68341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-7.34055497D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90686 0.07025 0.00785 0.00383 0.01121 Iteration 1 RMS(Cart)= 0.00046988 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48655 0.00001 -0.00003 0.00005 0.00002 2.48657 R2 2.02885 0.00002 0.00001 0.00005 0.00006 2.02891 R3 2.02340 0.00002 0.00000 0.00005 0.00005 2.02345 R4 2.03554 0.00000 0.00002 -0.00003 -0.00001 2.03553 R5 2.85956 -0.00004 -0.00002 -0.00012 -0.00014 2.85942 R6 2.05612 -0.00003 -0.00002 -0.00006 -0.00008 2.05604 R7 2.05505 0.00001 0.00003 0.00000 0.00003 2.05508 R8 2.91629 -0.00007 -0.00011 -0.00011 -0.00022 2.91607 R9 2.05542 0.00004 0.00000 0.00011 0.00011 2.05553 R10 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R11 2.85726 -0.00003 0.00002 -0.00008 -0.00006 2.85721 R12 2.48757 -0.00006 -0.00002 -0.00007 -0.00009 2.48748 R13 2.03493 0.00000 0.00001 -0.00003 -0.00002 2.03491 R14 2.02807 0.00001 0.00002 0.00002 0.00003 2.02810 R15 2.03161 -0.00003 0.00001 -0.00006 -0.00005 2.03156 A1 2.11234 0.00000 0.00002 0.00003 0.00004 2.11239 A2 2.14069 0.00001 -0.00001 0.00009 0.00008 2.14077 A3 2.03001 -0.00002 -0.00001 -0.00011 -0.00012 2.02989 A4 2.07460 0.00001 0.00002 -0.00004 -0.00002 2.07459 A5 2.21941 -0.00007 -0.00007 -0.00028 -0.00035 2.21906 A6 1.98907 0.00006 0.00005 0.00032 0.00038 1.98945 A7 1.89599 0.00002 0.00000 0.00035 0.00035 1.89634 A8 1.88300 -0.00001 -0.00007 -0.00008 -0.00015 1.88285 A9 2.03044 0.00003 0.00007 -0.00002 0.00005 2.03049 A10 1.85137 0.00002 0.00000 0.00010 0.00010 1.85147 A11 1.90032 -0.00003 0.00001 -0.00014 -0.00012 1.90020 A12 1.89464 -0.00002 -0.00001 -0.00020 -0.00022 1.89442 A13 1.87410 0.00000 0.00012 -0.00017 -0.00005 1.87405 A14 1.92360 0.00000 -0.00003 -0.00002 -0.00005 1.92354 A15 1.97803 -0.00004 -0.00012 0.00007 -0.00005 1.97798 A16 1.86958 -0.00001 -0.00002 -0.00004 -0.00006 1.86952 A17 1.88739 0.00002 0.00003 0.00006 0.00009 1.88748 A18 1.92684 0.00003 0.00003 0.00009 0.00011 1.92695 A19 2.18306 -0.00004 -0.00016 -0.00004 -0.00019 2.18287 A20 2.01216 0.00003 0.00007 0.00006 0.00013 2.01229 A21 2.08752 0.00001 0.00008 -0.00003 0.00006 2.08758 A22 2.12570 0.00001 0.00004 0.00004 0.00008 2.12578 A23 2.12768 0.00000 -0.00002 0.00003 0.00002 2.12770 A24 2.02980 -0.00001 -0.00002 -0.00007 -0.00009 2.02971 D1 -0.00105 0.00001 0.00008 -0.00012 -0.00004 -0.00108 D2 3.12432 0.00001 -0.00001 0.00031 0.00030 3.12462 D3 3.12166 0.00000 -0.00014 0.00003 -0.00011 3.12155 D4 -0.03615 0.00000 -0.00023 0.00046 0.00023 -0.03593 D5 2.16979 -0.00001 0.00078 -0.00124 -0.00047 2.16932 D6 -2.11369 0.00001 0.00074 -0.00099 -0.00025 -2.11393 D7 0.01909 -0.00001 0.00071 -0.00134 -0.00062 0.01847 D8 -0.98735 -0.00001 0.00069 -0.00084 -0.00015 -0.98750 D9 1.01236 0.00001 0.00066 -0.00058 0.00007 1.01243 D10 -3.13805 0.00000 0.00063 -0.00093 -0.00030 -3.13835 D11 -2.97465 0.00002 -0.00035 0.00081 0.00046 -2.97419 D12 -0.94390 0.00001 -0.00032 0.00065 0.00034 -0.94356 D13 1.22533 0.00001 -0.00039 0.00080 0.00041 1.22574 D14 1.16009 -0.00001 -0.00041 0.00046 0.00006 1.16015 D15 -3.09234 -0.00001 -0.00037 0.00031 -0.00007 -3.09241 D16 -0.92311 -0.00001 -0.00045 0.00046 0.00001 -0.92310 D17 -0.84800 0.00000 -0.00041 0.00052 0.00012 -0.84788 D18 1.18276 0.00000 -0.00038 0.00037 -0.00001 1.18275 D19 -2.93120 0.00000 -0.00045 0.00052 0.00007 -2.93113 D20 -2.42616 0.00000 -0.00076 -0.00014 -0.00090 -2.42706 D21 0.74757 0.00001 -0.00063 0.00000 -0.00063 0.74694 D22 1.78146 0.00000 -0.00086 -0.00001 -0.00087 1.78059 D23 -1.32799 0.00001 -0.00072 0.00012 -0.00060 -1.32859 D24 -0.25869 -0.00001 -0.00087 -0.00005 -0.00092 -0.25961 D25 2.91504 -0.00001 -0.00073 0.00009 -0.00065 2.91439 D26 -3.10971 0.00002 0.00016 0.00035 0.00050 -3.10921 D27 0.03159 -0.00001 0.00011 -0.00016 -0.00005 0.03153 D28 -0.00154 0.00001 0.00001 0.00021 0.00022 -0.00132 D29 3.13975 -0.00001 -0.00003 -0.00030 -0.00034 3.13942 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001602 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-9.565599D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0707 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5132 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.084 -DE/DX = 0.0 ! ! R11 R(9,12) 1.512 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.0282 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6526 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.311 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.8661 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.1629 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 113.9653 -DE/DX = 0.0001 ! ! A7 A(2,6,7) 108.6321 -DE/DX = 0.0 ! ! A8 A(2,6,8) 107.888 -DE/DX = 0.0 ! ! A9 A(2,6,9) 116.3359 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8804 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5546 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.378 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.2139 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3325 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1189 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1398 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3998 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.0804 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.2881 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6064 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7938 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9071 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2991 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0599 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.0105 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 178.8582 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -2.0713 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 124.3196 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -121.1055 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 1.0938 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -56.5713 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 58.0037 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -179.797 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -170.4351 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -54.0814 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 70.2064 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.4682 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.1781 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -52.8903 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -48.5867 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.767 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.9452 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -139.0088 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 42.8327 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 102.0703 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -76.0882 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -14.822 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 167.0194 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -178.1733 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.8097 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0883 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.8947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.601134 -1.133189 -1.555236 2 6 0 3.607694 -0.695006 -0.314531 3 1 0 4.516583 -1.265057 -2.100422 4 1 0 2.699713 -1.392954 -2.071415 5 1 0 4.551836 -0.469012 0.152162 6 6 0 2.407573 -0.439705 0.571102 7 1 0 2.523252 -1.014669 1.487559 8 1 0 2.427600 0.606448 0.867396 9 6 0 1.025813 -0.750058 -0.042079 10 1 0 0.273036 -0.359290 0.638861 11 1 0 0.907476 -0.225746 -0.983481 12 6 0 0.771145 -2.228958 -0.226847 13 6 0 0.190080 -2.771280 -1.276163 14 1 0 1.075585 -2.854373 0.595194 15 1 0 0.009562 -3.827285 -1.339758 16 1 0 -0.130097 -2.181869 -2.116329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315825 0.000000 3 H 1.073622 2.083373 0.000000 4 H 1.070737 2.097189 1.821597 0.000000 5 H 2.064019 1.077162 2.389364 3.037815 0.000000 6 C 2.535118 1.513214 3.502309 2.824346 2.185002 7 H 3.230244 2.127376 4.112136 3.583369 2.489212 8 H 3.205100 2.117394 4.083421 3.564865 2.486072 9 C 3.011429 2.596800 4.085030 2.708036 3.542535 10 H 4.060692 3.484481 5.131450 3.781907 4.307788 11 H 2.899336 2.821148 3.918338 2.399602 3.824947 12 C 3.312727 3.225943 4.297406 2.796553 4.187443 13 C 3.794274 4.112875 4.654755 2.971610 5.134731 14 H 3.737006 3.449933 4.651101 3.447367 4.239167 15 H 4.494882 4.879427 5.239929 3.701108 5.842608 16 H 3.916202 4.407757 4.736289 2.938066 5.477265 6 7 8 9 10 6 C 0.000000 7 H 1.088052 0.000000 8 H 1.087486 1.738324 0.000000 9 C 1.543234 2.156880 2.152268 0.000000 10 H 2.137125 2.492645 2.372134 1.087683 0.000000 11 H 2.170898 3.056005 2.535561 1.084041 1.747096 12 C 2.552655 2.735610 3.461320 1.511998 2.119722 13 C 3.710244 4.020887 4.583709 2.511325 3.080893 14 H 2.757787 2.505307 3.725495 2.199257 2.621341 15 H 4.569194 4.714145 5.511480 3.490853 4.001417 16 H 4.086220 4.625000 4.818625 2.772855 3.327971 11 12 13 14 15 11 H 0.000000 12 C 2.145680 0.000000 13 C 2.660840 1.316365 0.000000 14 H 3.070856 1.076837 2.071956 0.000000 15 H 3.728843 2.091226 1.073208 2.413918 0.000000 16 H 2.487232 2.093944 1.075080 3.042744 1.824818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443128 1.381117 0.160616 2 6 0 1.786725 0.166201 -0.209949 3 1 0 2.119538 2.206886 0.045556 4 1 0 0.481723 1.609070 0.573187 5 1 0 2.763883 0.009019 -0.635077 6 6 0 0.957211 -1.094005 -0.093313 7 1 0 0.872025 -1.546583 -1.079099 8 1 0 1.511374 -1.803394 0.516849 9 6 0 -0.455920 -0.930541 0.504943 10 1 0 -0.851815 -1.928301 0.680433 11 1 0 -0.400105 -0.435497 1.467732 12 6 0 -1.412307 -0.198702 -0.409319 13 6 0 -2.286193 0.706311 -0.021904 14 1 0 -1.367466 -0.485278 -1.446354 15 1 0 -2.961025 1.173209 -0.713557 16 1 0 -2.363985 1.018580 1.003881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6985288 2.3983776 1.8684421 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17271 -11.17044 -11.16953 -11.16833 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09931 -1.04624 -0.97693 -0.87552 Alpha occ. eigenvalues -- -0.76395 -0.73575 -0.65622 -0.63294 -0.61757 Alpha occ. eigenvalues -- -0.57448 -0.55083 -0.54387 -0.48579 -0.47723 Alpha occ. eigenvalues -- -0.46969 -0.36522 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19987 0.27425 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32663 0.34767 0.35552 0.36301 0.37387 Alpha virt. eigenvalues -- 0.39139 0.39763 0.42510 0.50947 0.52381 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87419 0.88864 0.92701 Alpha virt. eigenvalues -- 0.96031 0.97482 1.02559 1.02890 1.05966 Alpha virt. eigenvalues -- 1.08892 1.09454 1.11624 1.12303 1.14123 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29957 1.34397 1.34918 Alpha virt. eigenvalues -- 1.37246 1.37802 1.39577 1.41217 1.43924 Alpha virt. eigenvalues -- 1.45564 1.48261 1.57857 1.63413 1.67195 Alpha virt. eigenvalues -- 1.73034 1.77549 2.02162 2.05141 2.26905 Alpha virt. eigenvalues -- 2.57176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207890 0.547582 0.396987 0.394873 -0.045012 -0.069198 2 C 0.547582 5.253962 -0.052792 -0.048638 0.404295 0.263879 3 H 0.396987 -0.052792 0.469713 -0.021067 -0.002800 0.002567 4 H 0.394873 -0.048638 -0.021067 0.450794 0.002185 -0.003628 5 H -0.045012 0.404295 -0.002800 0.002185 0.466448 -0.042583 6 C -0.069198 0.263879 0.002567 -0.003628 -0.042583 5.439226 7 H 0.001097 -0.049279 -0.000053 0.000062 -0.000603 0.382855 8 H 0.000781 -0.050202 -0.000055 0.000054 -0.000550 0.388649 9 C -0.002000 -0.071138 -0.000003 -0.001651 0.002199 0.254204 10 H -0.000061 0.003429 0.000000 0.000124 -0.000030 -0.046769 11 H 0.001615 -0.001171 -0.000025 0.000412 0.000004 -0.039246 12 C -0.003289 0.004357 0.000031 0.001548 -0.000058 -0.084647 13 C -0.001601 0.000093 0.000015 0.002507 0.000000 0.001822 14 H -0.000007 0.000289 0.000000 0.000087 -0.000009 -0.000974 15 H 0.000009 0.000000 0.000000 0.000011 0.000000 -0.000066 16 H -0.000025 -0.000004 0.000000 0.000276 0.000000 0.000025 7 8 9 10 11 12 1 C 0.001097 0.000781 -0.002000 -0.000061 0.001615 -0.003289 2 C -0.049279 -0.050202 -0.071138 0.003429 -0.001171 0.004357 3 H -0.000053 -0.000055 -0.000003 0.000000 -0.000025 0.000031 4 H 0.000062 0.000054 -0.001651 0.000124 0.000412 0.001548 5 H -0.000603 -0.000550 0.002199 -0.000030 0.000004 -0.000058 6 C 0.382855 0.388649 0.254204 -0.046769 -0.039246 -0.084647 7 H 0.519234 -0.029136 -0.043128 -0.000899 0.003136 -0.002431 8 H -0.029136 0.507600 -0.040350 -0.002443 -0.001613 0.003666 9 C -0.043128 -0.040350 5.445685 0.388901 0.390936 0.264607 10 H -0.000899 -0.002443 0.388901 0.501108 -0.023219 -0.050427 11 H 0.003136 -0.001613 0.390936 -0.023219 0.491490 -0.049058 12 C -0.002431 0.003666 0.264607 -0.050427 -0.049058 5.271322 13 C 0.000102 -0.000045 -0.079051 -0.000591 0.001948 0.546573 14 H 0.002455 -0.000016 -0.040476 0.000517 0.002114 0.398266 15 H 0.000000 0.000000 0.002573 -0.000070 0.000043 -0.050912 16 H 0.000003 0.000000 -0.001586 0.000127 0.002022 -0.055818 13 14 15 16 1 C -0.001601 -0.000007 0.000009 -0.000025 2 C 0.000093 0.000289 0.000000 -0.000004 3 H 0.000015 0.000000 0.000000 0.000000 4 H 0.002507 0.000087 0.000011 0.000276 5 H 0.000000 -0.000009 0.000000 0.000000 6 C 0.001822 -0.000974 -0.000066 0.000025 7 H 0.000102 0.002455 0.000000 0.000003 8 H -0.000045 -0.000016 0.000000 0.000000 9 C -0.079051 -0.040476 0.002573 -0.001586 10 H -0.000591 0.000517 -0.000070 0.000127 11 H 0.001948 0.002114 0.000043 0.002022 12 C 0.546573 0.398266 -0.050912 -0.055818 13 C 5.197720 -0.039823 0.396767 0.400328 14 H -0.039823 0.456282 -0.002193 0.002297 15 H 0.396767 -0.002193 0.465333 -0.021712 16 H 0.400328 0.002297 -0.021712 0.472055 Mulliken charges: 1 1 C -0.429643 2 C -0.204660 3 H 0.207482 4 H 0.222053 5 H 0.216515 6 C -0.446116 7 H 0.216584 8 H 0.223659 9 C -0.469721 10 H 0.230304 11 H 0.220614 12 C -0.193729 13 C -0.426763 14 H 0.221191 15 H 0.210217 16 H 0.202012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000108 2 C 0.011856 6 C -0.005873 9 C -0.018803 12 C 0.027463 13 C -0.014534 Electronic spatial extent (au): = 702.3168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1287 Y= -0.5196 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1009 YY= -37.8957 ZZ= -38.9855 XY= -1.4907 XZ= -0.7032 YZ= 0.9623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4402 YY= 0.7650 ZZ= -0.3248 XY= -1.4907 XZ= -0.7032 YZ= 0.9623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3000 YYY= 0.1516 ZZZ= -0.6331 XYY= 1.6981 XXY= 5.1656 XXZ= -4.5797 XZZ= -4.2983 YZZ= -1.6695 YYZ= 1.5574 XYZ= -0.5748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5130 YYYY= -260.9663 ZZZZ= -88.6520 XXXY= -16.2448 XXXZ= -5.1113 YYYX= 5.9717 YYYZ= 0.4081 ZZZX= -0.1264 ZZZY= 3.3089 XXYY= -137.9714 XXZZ= -116.5475 YYZZ= -60.3749 XXYZ= -2.5670 YYXZ= 0.1685 ZZXY= -5.1111 N-N= 2.209131481182D+02 E-N=-9.800549273926D+02 KE= 2.312713888534D+02 1|1| IMPERIAL COLLEGE-CHWS-100|FOpt|RHF|3-21G|C6H10|DAW11|25-Nov-2013| 0||# opt hf/3-21g geom=connectivity||GAUCHE Hexadiene OPT||0,1|C,3.601 1335923,-1.1331894547,-1.5552360149|C,3.607694492,-0.6950063206,-0.314 5311672|H,4.5165831227,-1.2650568261,-2.1004217166|H,2.6997130691,-1.3 929542929,-2.0714150596|H,4.5518358123,-0.4690122013,0.1521615957|C,2. 4075730146,-0.4397049154,0.5711024664|H,2.5232520305,-1.0146688327,1.4 875586036|H,2.4275998103,0.6064475427,0.8673963653|C,1.0258133421,-0.7 500583967,-0.04207929|H,0.2730362016,-0.359289583,0.6388611448|H,0.907 4763851,-0.2257455247,-0.9834813398|C,0.7711451374,-2.22895808,-0.2268 465911|C,0.1900796657,-2.7712803784,-1.2761632516|H,1.075585285,-2.854 3725924,0.595194226|H,0.0095622975,-3.8272846469,-1.3397576717|H,-0.13 00972681,-2.1818693068,-2.1163293491||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6891601|RMSD=6.609e-009|RMSF=3.227e-005|Dipole=-0.0230716,0 .1083679,0.1794869|Quadrupole=-0.7333761,-0.4744438,1.2078199,0.134353 4,0.853948,0.6323261|PG=C01 [X(C6H10)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:02:06 2013.